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 1ml3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 P HA 0.233 nan 4.420 nan 0.000 0.270 2 P C -0.932 176.362 177.300 -0.009 0.000 1.227 2 P CA -0.441 62.652 63.100 -0.011 0.000 0.788 2 P CB 0.339 32.039 31.700 -0.001 0.000 0.926 3 I N 1.869 122.409 120.570 -0.050 0.000 2.517 3 I HA -0.000 4.191 4.170 0.035 0.000 0.285 3 I C 0.763 176.873 176.117 -0.013 0.000 1.106 3 I CA -0.098 61.167 61.300 -0.059 0.000 1.402 3 I CB -0.257 37.595 38.000 -0.246 0.000 1.399 3 I HN 0.219 nan 8.210 nan 0.000 0.535 4 K N 6.498 126.931 120.400 0.055 0.000 2.316 4 K HA 0.397 4.738 4.320 0.035 0.000 0.289 4 K C -0.373 176.257 176.600 0.049 0.000 1.070 4 K CA -0.347 55.974 56.287 0.057 0.000 0.928 4 K CB 1.279 33.817 32.500 0.063 0.000 1.039 4 K HN 0.263 nan 8.250 nan 0.000 0.480 5 V N 1.038 120.961 119.914 0.015 0.000 2.864 5 V HA 0.705 4.846 4.120 0.035 0.000 0.314 5 V C 0.397 176.458 176.094 -0.055 0.000 1.073 5 V CA -0.992 61.289 62.300 -0.032 0.000 0.956 5 V CB 2.302 34.099 31.823 -0.043 0.000 1.023 5 V HN 0.876 nan 8.190 nan 0.000 0.435 6 G N 2.639 111.320 108.800 -0.198 0.000 2.591 6 G HA2 0.749 4.730 3.960 0.035 0.000 0.306 6 G HA3 0.749 4.730 3.960 0.035 0.000 0.306 6 G C -1.293 173.536 174.900 -0.117 0.000 1.334 6 G CA -0.539 44.457 45.100 -0.173 0.000 0.981 6 G HN 0.581 nan 8.290 nan 0.000 0.491 7 I N 2.021 122.652 120.570 0.101 0.000 2.354 7 I HA 0.233 4.424 4.170 0.035 0.000 0.286 7 I C -0.080 176.202 176.117 0.276 0.000 1.007 7 I CA -0.628 60.765 61.300 0.155 0.000 1.167 7 I CB 1.688 39.812 38.000 0.206 0.000 1.320 7 I HN 0.429 nan 8.210 nan 0.000 0.458 8 N N 6.025 124.897 118.700 0.287 0.000 2.437 8 N HA 0.366 5.127 4.740 0.035 0.000 0.243 8 N C 0.010 175.713 175.510 0.322 0.000 1.041 8 N CA 0.029 53.306 53.050 0.378 0.000 0.940 8 N CB 0.830 39.599 38.487 0.470 0.000 1.133 8 N HN 0.968 nan 8.380 nan 0.000 0.506 9 G N 3.610 112.598 108.800 0.313 0.000 2.943 9 G HA2 -0.206 3.775 3.960 0.035 0.000 0.250 9 G HA3 -0.206 3.775 3.960 0.035 0.000 0.250 9 G C -0.586 174.490 174.900 0.294 0.000 0.996 9 G CA -0.793 44.467 45.100 0.265 0.000 1.248 9 G HN 0.572 nan 8.290 nan 0.000 0.589 10 F N 2.835 122.845 119.950 0.101 0.000 2.705 10 F HA 0.475 5.022 4.527 0.033 0.000 0.355 10 F C 1.232 177.011 175.800 -0.034 0.000 1.172 10 F CA 0.067 58.095 58.000 0.046 0.000 1.332 10 F CB -0.272 38.784 39.000 0.093 0.000 1.621 10 F HN 0.518 nan 8.300 nan 0.000 0.605 11 G N 1.028 109.808 108.800 -0.034 0.000 2.695 11 G HA2 0.149 4.130 3.960 0.035 0.000 0.213 11 G HA3 0.149 4.130 3.960 0.035 0.000 0.213 11 G C 1.092 175.900 174.900 -0.154 0.000 1.406 11 G CA -0.426 44.613 45.100 -0.102 0.000 1.049 11 G HN 0.112 nan 8.290 nan 0.000 0.573 12 R N -0.690 119.767 120.500 -0.071 0.000 2.096 12 R HA -0.083 4.278 4.340 0.035 0.000 0.240 12 R C 2.315 178.595 176.300 -0.032 0.000 1.139 12 R CA 0.969 57.048 56.100 -0.035 0.000 0.952 12 R CB -0.847 29.474 30.300 0.035 0.000 0.854 12 R HN 0.393 nan 8.270 nan 0.000 0.436 13 I N -0.483 120.087 120.570 -0.000 0.000 2.400 13 I HA -0.034 4.157 4.170 0.035 0.000 0.248 13 I C 2.382 178.506 176.117 0.011 0.000 1.109 13 I CA 1.180 62.501 61.300 0.035 0.000 1.425 13 I CB -1.714 36.341 38.000 0.093 0.000 1.094 13 I HN 0.180 nan 8.210 nan 0.000 0.425 14 G N 0.881 109.689 108.800 0.013 0.000 2.446 14 G HA2 -0.268 3.713 3.960 0.035 0.000 0.217 14 G HA3 -0.268 3.713 3.960 0.035 0.000 0.217 14 G C 1.948 176.825 174.900 -0.038 0.000 1.168 14 G CA 0.571 45.722 45.100 0.085 0.000 0.771 14 G HN 0.269 nan 8.290 nan 0.000 0.551 15 R N -0.948 119.298 120.500 -0.423 0.000 2.092 15 R HA 0.115 4.476 4.340 0.035 0.000 0.231 15 R C 2.676 178.870 176.300 -0.177 0.000 1.119 15 R CA 1.066 56.829 56.100 -0.561 0.000 0.970 15 R CB -0.161 29.660 30.300 -0.798 0.000 0.864 15 R HN 0.246 nan 8.270 nan 0.000 0.440 16 M N -0.310 119.196 119.600 -0.156 0.000 2.288 16 M HA -0.060 4.441 4.480 0.035 0.000 0.266 16 M C 2.129 178.261 176.300 -0.279 0.000 1.072 16 M CA 1.095 56.276 55.300 -0.199 0.000 1.132 16 M CB -0.319 32.182 32.600 -0.164 0.000 1.386 16 M HN -0.009 nan 8.290 nan 0.000 0.432 17 V N -0.049 119.773 119.914 -0.154 0.000 2.407 17 V HA -0.267 3.874 4.120 0.035 0.000 0.248 17 V C 2.212 178.218 176.094 -0.147 0.000 1.055 17 V CA 1.585 63.778 62.300 -0.177 0.000 1.049 17 V CB -0.804 30.989 31.823 -0.050 0.000 0.662 17 V HN 0.302 nan 8.190 nan 0.000 0.455 18 F N 0.471 120.350 119.950 -0.118 0.000 2.113 18 F HA -0.199 4.347 4.527 0.032 0.000 0.297 18 F C 2.611 178.367 175.800 -0.074 0.000 1.103 18 F CA 1.850 59.824 58.000 -0.044 0.000 1.248 18 F CB -0.167 38.902 39.000 0.114 0.000 0.999 18 F HN 0.103 nan 8.300 nan 0.000 0.475 19 Q N 0.196 119.952 119.800 -0.073 0.000 2.096 19 Q HA -0.253 4.108 4.340 0.035 0.000 0.204 19 Q C 2.489 178.354 176.000 -0.225 0.000 0.982 19 Q CA 1.577 57.389 55.803 0.013 0.000 0.850 19 Q CB -0.624 28.184 28.738 0.118 0.000 0.901 19 Q HN 0.571 nan 8.270 nan 0.000 0.422 20 A N 1.044 123.540 122.820 -0.540 0.000 1.883 20 A HA -0.201 4.140 4.320 0.035 0.000 0.217 20 A C 2.132 179.441 177.584 -0.459 0.000 1.186 20 A CA 1.291 52.869 52.037 -0.766 0.000 0.624 20 A CB -0.810 17.436 19.000 -1.257 0.000 0.822 20 A HN 0.299 nan 8.150 nan 0.000 0.444 21 L N -0.768 120.183 121.223 -0.453 0.000 2.012 21 L HA -0.290 4.070 4.340 0.035 0.000 0.210 21 L C 2.824 179.438 176.870 -0.428 0.000 1.073 21 L CA 1.720 56.308 54.840 -0.421 0.000 0.748 21 L CB -0.788 40.990 42.059 -0.469 0.000 0.891 21 L HN 0.531 nan 8.230 nan 0.000 0.431 22 C N -0.673 118.312 119.300 -0.524 0.000 2.453 22 C HA -0.162 4.319 4.460 0.035 0.000 0.277 22 C C 2.731 177.455 174.990 -0.444 0.000 1.262 22 C CA 0.742 59.441 59.018 -0.531 0.000 1.718 22 C CB -0.783 26.648 27.740 -0.514 0.000 2.031 22 C HN 0.565 nan 8.230 nan 0.000 0.480 23 E N 1.103 121.181 120.200 -0.204 0.000 2.070 23 E HA -0.265 4.106 4.350 0.035 0.000 0.197 23 E C 0.925 177.506 176.600 -0.033 0.000 1.004 23 E CA 1.741 58.150 56.400 0.015 0.000 0.805 23 E CB -0.195 29.622 29.700 0.195 0.000 0.744 23 E HN 0.563 nan 8.360 nan 0.000 0.451 24 D N -0.847 119.504 120.400 -0.082 0.000 2.352 24 D HA 0.043 4.704 4.640 0.035 0.000 0.232 24 D C 0.827 177.061 176.300 -0.110 0.000 1.055 24 D CA 0.951 54.910 54.000 -0.069 0.000 0.891 24 D CB 0.164 40.921 40.800 -0.072 0.000 0.897 24 D HN 0.414 nan 8.370 nan 0.000 0.529 25 G N 1.114 109.815 108.800 -0.166 0.000 2.273 25 G HA2 -0.297 3.684 3.960 0.035 0.000 0.280 25 G HA3 -0.297 3.684 3.960 0.035 0.000 0.280 25 G C 0.856 175.660 174.900 -0.161 0.000 1.047 25 G CA 0.330 45.331 45.100 -0.166 0.000 0.869 25 G HN 0.430 nan 8.290 nan 0.000 0.502 26 L N -1.438 119.665 121.223 -0.199 0.000 2.513 26 L HA 0.363 4.724 4.340 0.035 0.000 0.222 26 L C 1.455 178.195 176.870 -0.216 0.000 1.096 26 L CA -0.391 54.337 54.840 -0.187 0.000 0.857 26 L CB 0.073 42.015 42.059 -0.196 0.000 1.026 26 L HN 0.283 nan 8.230 nan 0.000 0.469 27 L N 1.541 122.590 121.223 -0.291 0.000 2.500 27 L HA 0.321 4.682 4.340 0.035 0.000 0.272 27 L C 1.067 177.763 176.870 -0.291 0.000 1.149 27 L CA 1.113 55.725 54.840 -0.380 0.000 0.897 27 L CB 0.246 41.995 42.059 -0.517 0.000 1.178 27 L HN 0.309 nan 8.230 nan 0.000 0.473 28 G N 1.858 110.545 108.800 -0.189 0.000 2.217 28 G HA2 -0.364 3.617 3.960 0.035 0.000 0.246 28 G HA3 -0.364 3.617 3.960 0.035 0.000 0.246 28 G C 0.673 175.572 174.900 -0.001 0.000 0.990 28 G CA 0.984 46.097 45.100 0.022 0.000 0.627 28 G HN 0.876 nan 8.290 nan 0.000 0.522 29 T N -3.239 111.283 114.554 -0.054 0.000 3.397 29 T HA 0.360 4.731 4.350 0.035 0.000 0.233 29 T C 1.596 176.263 174.700 -0.056 0.000 0.969 29 T CA 1.162 63.234 62.100 -0.046 0.000 1.316 29 T CB 0.235 69.068 68.868 -0.057 0.000 1.175 29 T HN 0.147 nan 8.240 nan 0.000 0.381 30 E N 0.393 120.543 120.200 -0.084 0.000 2.140 30 E HA 0.325 4.696 4.350 0.035 0.000 0.191 30 E C 0.106 176.637 176.600 -0.113 0.000 0.973 30 E CA 0.439 56.782 56.400 -0.095 0.000 0.829 30 E CB 0.352 29.986 29.700 -0.109 0.000 0.781 30 E HN 0.519 nan 8.360 nan 0.000 0.466 31 I N 0.800 121.296 120.570 -0.124 0.000 2.545 31 I HA 0.196 4.387 4.170 0.035 0.000 0.292 31 I C -0.826 175.243 176.117 -0.079 0.000 1.040 31 I CA -0.660 60.566 61.300 -0.124 0.000 1.068 31 I CB 2.224 40.126 38.000 -0.164 0.000 1.251 31 I HN -0.181 nan 8.210 nan 0.000 0.424 32 D N 5.754 126.149 120.400 -0.009 0.000 2.453 32 D HA 0.242 4.903 4.640 0.035 0.000 0.238 32 D C -0.900 175.482 176.300 0.137 0.000 1.088 32 D CA -0.305 53.766 54.000 0.118 0.000 0.854 32 D CB 2.132 43.013 40.800 0.134 0.000 1.076 32 D HN 0.075 nan 8.370 nan 0.000 0.533 33 V N 5.078 125.113 119.914 0.202 0.000 2.370 33 V HA 0.001 4.142 4.120 0.035 0.000 0.257 33 V C 1.690 177.929 176.094 0.242 0.000 1.064 33 V CA -0.190 62.237 62.300 0.211 0.000 0.975 33 V CB 0.952 32.948 31.823 0.289 0.000 1.067 33 V HN 0.428 nan 8.190 nan 0.000 0.485 34 V N 4.087 124.084 119.914 0.139 0.000 2.323 34 V HA 0.141 4.282 4.120 0.035 0.000 0.244 34 V C 1.028 177.166 176.094 0.073 0.000 1.041 34 V CA 1.731 64.090 62.300 0.098 0.000 1.025 34 V CB -0.401 31.480 31.823 0.097 0.000 0.656 34 V HN 0.894 nan 8.190 nan 0.000 0.451 35 A N -0.541 122.338 122.820 0.099 0.000 2.602 35 A HA 0.767 5.108 4.320 0.035 0.000 0.290 35 A C -1.216 176.386 177.584 0.029 0.000 1.114 35 A CA 0.012 52.078 52.037 0.048 0.000 0.683 35 A CB 2.102 21.170 19.000 0.114 0.000 1.281 35 A HN 0.789 nan 8.150 nan 0.000 0.416 36 V N -1.584 118.263 119.914 -0.112 0.000 2.808 36 V HA 0.871 5.012 4.120 0.035 0.000 0.308 36 V C -0.712 175.341 176.094 -0.068 0.000 1.099 36 V CA -0.657 61.555 62.300 -0.146 0.000 0.920 36 V CB 0.755 32.195 31.823 -0.638 0.000 1.014 36 V HN 2.008 nan 8.190 nan 0.000 0.425 37 V N 2.827 122.817 119.914 0.126 0.000 2.604 37 V HA 0.846 4.987 4.120 0.035 0.000 0.305 37 V C -1.136 175.140 176.094 0.304 0.000 1.043 37 V CA 0.192 62.595 62.300 0.171 0.000 0.888 37 V CB 1.495 33.392 31.823 0.124 0.000 0.995 37 V HN 1.240 nan 8.190 nan 0.000 0.429 38 D N 3.811 124.429 120.400 0.364 0.000 2.825 38 D HA 0.274 4.935 4.640 0.035 0.000 0.327 38 D C 0.872 177.327 176.300 0.259 0.000 1.277 38 D CA -0.550 53.635 54.000 0.308 0.000 0.950 38 D CB 2.059 43.004 40.800 0.242 0.000 1.438 38 D HN 0.446 nan 8.370 nan 0.000 0.526 39 M N 0.303 120.011 119.600 0.181 0.000 2.146 39 M HA -0.166 4.335 4.480 0.035 0.000 0.256 39 M C 0.911 177.317 176.300 0.178 0.000 1.075 39 M CA 1.879 57.271 55.300 0.153 0.000 1.082 39 M CB -1.990 30.682 32.600 0.120 0.000 1.355 39 M HN 0.416 nan 8.290 nan 0.000 0.402 40 N N -1.493 117.368 118.700 0.267 0.000 2.966 40 N HA 0.410 5.171 4.740 0.035 0.000 0.314 40 N C 0.184 175.909 175.510 0.359 0.000 1.397 40 N CA -0.165 53.050 53.050 0.275 0.000 0.776 40 N CB 0.810 39.464 38.487 0.279 0.000 1.576 40 N HN 0.008 nan 8.380 nan 0.000 0.592 41 T N -5.007 109.680 114.554 0.222 0.000 3.200 41 T HA 0.163 4.534 4.350 0.035 0.000 0.284 41 T C -0.307 174.425 174.700 0.055 0.000 1.009 41 T CA -0.355 61.772 62.100 0.044 0.000 0.907 41 T CB -0.578 68.273 68.868 -0.028 0.000 1.120 41 T HN 0.510 nan 8.240 nan 0.000 0.534 42 D N 1.959 122.517 120.400 0.264 0.000 2.441 42 D HA 0.469 5.130 4.640 0.035 0.000 0.243 42 D C 1.525 178.040 176.300 0.358 0.000 1.257 42 D CA 0.056 54.212 54.000 0.261 0.000 1.027 42 D CB 0.543 41.508 40.800 0.275 0.000 1.084 42 D HN 0.325 nan 8.370 nan 0.000 0.514 43 A N 3.996 126.893 122.820 0.128 0.000 1.927 43 A HA -0.265 4.076 4.320 0.035 0.000 0.220 43 A C 2.025 179.763 177.584 0.258 0.000 1.185 43 A CA 1.587 53.685 52.037 0.101 0.000 0.639 43 A CB -0.484 18.507 19.000 -0.016 0.000 0.820 43 A HN 0.677 nan 8.150 nan 0.000 0.451 44 E N -1.826 118.513 120.200 0.232 0.000 2.070 44 E HA -0.258 4.113 4.350 0.035 0.000 0.197 44 E C 1.886 178.710 176.600 0.374 0.000 1.004 44 E CA 1.731 58.280 56.400 0.248 0.000 0.805 44 E CB -0.288 29.524 29.700 0.186 0.000 0.744 44 E HN 0.759 nan 8.360 nan 0.000 0.451 45 Y N 0.022 120.475 120.300 0.255 0.000 2.200 45 Y HA -0.200 4.370 4.550 0.033 0.000 0.290 45 Y C 1.846 177.923 175.900 0.296 0.000 1.137 45 Y CA 1.231 59.485 58.100 0.257 0.000 1.163 45 Y CB -0.587 37.976 38.460 0.172 0.000 0.988 45 Y HN 0.013 nan 8.280 nan 0.000 0.518 46 F N -0.191 119.838 119.950 0.132 0.000 2.126 46 F HA -0.199 4.348 4.527 0.033 0.000 0.299 46 F C 2.629 178.473 175.800 0.073 0.000 1.096 46 F CA 1.560 59.599 58.000 0.065 0.000 1.255 46 F CB -1.188 37.832 39.000 0.034 0.000 0.997 46 F HN 0.103 nan 8.300 nan 0.000 0.479 47 A N -0.783 122.216 122.820 0.299 0.000 1.877 47 A HA -0.273 4.068 4.320 0.035 0.000 0.216 47 A C 2.096 179.783 177.584 0.171 0.000 1.186 47 A CA 1.691 53.847 52.037 0.200 0.000 0.620 47 A CB -1.575 17.545 19.000 0.200 0.000 0.822 47 A HN 0.508 nan 8.150 nan 0.000 0.443 48 Y N 0.806 121.193 120.300 0.145 0.000 2.165 48 Y HA -0.265 4.302 4.550 0.028 0.000 0.286 48 Y C 2.391 178.361 175.900 0.116 0.000 1.155 48 Y CA 2.346 60.562 58.100 0.194 0.000 1.164 48 Y CB -0.480 38.143 38.460 0.272 0.000 0.978 48 Y HN 0.461 nan 8.280 nan 0.000 0.513 49 Q N -0.545 119.141 119.800 -0.190 0.000 2.167 49 Q HA -0.161 4.200 4.340 0.035 0.000 0.202 49 Q C 2.239 178.058 176.000 -0.302 0.000 0.970 49 Q CA 1.810 57.394 55.803 -0.366 0.000 0.855 49 Q CB -0.138 28.350 28.738 -0.417 0.000 0.911 49 Q HN 0.583 nan 8.270 nan 0.000 0.438 50 M N -0.395 119.072 119.600 -0.222 0.000 2.236 50 M HA -0.067 4.433 4.480 0.035 0.000 0.266 50 M C 2.252 178.375 176.300 -0.294 0.000 1.070 50 M CA 1.019 56.137 55.300 -0.303 0.000 1.137 50 M CB -0.136 32.297 32.600 -0.278 0.000 1.378 50 M HN 0.048 nan 8.290 nan 0.000 0.426 51 R N -0.025 120.334 120.500 -0.235 0.000 2.096 51 R HA -0.111 4.250 4.340 0.035 0.000 0.235 51 R C -0.566 175.374 176.300 -0.600 0.000 1.127 51 R CA 1.189 57.075 56.100 -0.358 0.000 0.968 51 R CB 0.263 30.278 30.300 -0.476 0.000 0.861 51 R HN 0.209 nan 8.270 nan 0.000 0.440 52 Y N -0.508 119.708 120.300 -0.141 0.000 2.391 52 Y HA 0.364 4.923 4.550 0.016 0.000 0.341 52 Y C -0.817 175.001 175.900 -0.138 0.000 0.965 52 Y CA -1.433 56.589 58.100 -0.130 0.000 1.067 52 Y CB 1.803 40.141 38.460 -0.204 0.000 1.199 52 Y HN -0.076 nan 8.280 nan 0.000 0.450 53 D N 1.206 121.667 120.400 0.102 0.000 2.757 53 D HA 0.084 4.745 4.640 0.035 0.000 0.249 53 D C 0.687 177.023 176.300 0.058 0.000 1.168 53 D CA -0.140 53.904 54.000 0.072 0.000 0.870 53 D CB 2.289 43.173 40.800 0.140 0.000 1.411 53 D HN 0.712 nan 8.370 nan 0.000 0.525 54 T N 0.625 115.196 114.554 0.027 0.000 3.051 54 T HA -0.089 4.282 4.350 0.035 0.000 0.269 54 T C 1.408 176.075 174.700 -0.054 0.000 1.127 54 T CA 1.633 63.734 62.100 0.002 0.000 1.107 54 T CB 0.095 68.970 68.868 0.011 0.000 0.898 54 T HN 0.227 nan 8.240 nan 0.000 0.517 55 V N -0.541 119.299 119.914 -0.123 0.000 3.151 55 V HA 0.289 4.430 4.120 0.035 0.000 0.241 55 V C 1.668 177.520 176.094 -0.402 0.000 1.173 55 V CA 0.324 62.448 62.300 -0.294 0.000 1.154 55 V CB -0.218 31.348 31.823 -0.428 0.000 0.898 55 V HN 0.595 nan 8.190 nan 0.000 0.473 56 H N 1.327 120.379 119.070 -0.029 0.000 2.529 56 H HA 0.519 5.095 4.556 0.033 0.000 0.277 56 H C 1.273 176.567 175.328 -0.056 0.000 1.004 56 H CA 0.723 56.722 56.048 -0.082 0.000 1.167 56 H CB 0.050 29.808 29.762 -0.006 0.000 1.445 56 H HN 0.687 nan 8.280 nan 0.000 0.554 57 G N 1.620 110.445 108.800 0.043 0.000 2.782 57 G HA2 -0.255 3.726 3.960 0.035 0.000 0.228 57 G HA3 -0.255 3.726 3.960 0.035 0.000 0.228 57 G C -0.598 174.362 174.900 0.099 0.000 1.372 57 G CA -0.807 44.322 45.100 0.047 0.000 0.862 57 G HN 0.278 nan 8.290 nan 0.000 0.547 58 K N -0.518 119.932 120.400 0.083 0.000 2.298 58 K HA 0.378 4.719 4.320 0.035 0.000 0.280 58 K C 0.185 176.841 176.600 0.094 0.000 1.032 58 K CA -0.471 55.860 56.287 0.074 0.000 0.958 58 K CB 0.762 33.295 32.500 0.055 0.000 0.978 58 K HN 0.382 nan 8.250 nan 0.000 0.472 59 F N 3.360 123.259 119.950 -0.085 0.000 2.571 59 F HA -0.052 4.495 4.527 0.032 0.000 0.384 59 F C 1.012 176.742 175.800 -0.117 0.000 1.058 59 F CA 0.052 58.032 58.000 -0.033 0.000 1.200 59 F CB 0.398 39.405 39.000 0.012 0.000 1.077 59 F HN 0.485 nan 8.300 nan 0.000 0.558 60 K N 4.683 124.755 120.400 -0.546 0.000 2.365 60 K HA -0.096 4.245 4.320 0.035 0.000 0.199 60 K C -0.484 175.549 176.600 -0.945 0.000 1.045 60 K CA 0.928 56.772 56.287 -0.739 0.000 0.962 60 K CB -0.057 31.915 32.500 -0.881 0.000 0.759 60 K HN 0.477 nan 8.250 nan 0.000 0.469 61 Y N 1.184 121.044 120.300 -0.734 0.000 2.387 61 Y HA 0.192 4.767 4.550 0.041 0.000 0.330 61 Y C 0.313 176.119 175.900 -0.157 0.000 1.133 61 Y CA -1.235 56.585 58.100 -0.467 0.000 1.152 61 Y CB 0.885 39.007 38.460 -0.563 0.000 1.215 61 Y HN -0.103 nan 8.280 nan 0.000 0.466 62 E N 1.691 121.958 120.200 0.112 0.000 2.360 62 E HA 0.324 4.695 4.350 0.035 0.000 0.269 62 E C -1.404 175.338 176.600 0.237 0.000 1.022 62 E CA -0.196 56.292 56.400 0.146 0.000 0.887 62 E CB 0.702 30.465 29.700 0.104 0.000 0.990 62 E HN 0.432 nan 8.360 nan 0.000 0.426 63 V N 4.100 124.157 119.914 0.237 0.000 2.487 63 V HA 0.337 4.478 4.120 0.035 0.000 0.298 63 V C 0.150 176.343 176.094 0.165 0.000 1.028 63 V CA -0.603 61.842 62.300 0.241 0.000 0.860 63 V CB 1.735 33.717 31.823 0.265 0.000 0.991 63 V HN 0.757 nan 8.190 nan 0.000 0.427 64 T N 2.702 117.341 114.554 0.141 0.000 2.858 64 T HA 0.841 5.212 4.350 0.035 0.000 0.285 64 T C -0.393 174.361 174.700 0.090 0.000 1.052 64 T CA 0.134 62.300 62.100 0.110 0.000 1.009 64 T CB 2.123 71.046 68.868 0.092 0.000 1.241 64 T HN 0.964 nan 8.240 nan 0.000 0.542 65 T N -0.646 113.951 114.554 0.073 0.000 2.883 65 T HA 0.847 5.218 4.350 0.035 0.000 0.296 65 T C -0.756 173.964 174.700 0.033 0.000 1.117 65 T CA -0.580 61.549 62.100 0.049 0.000 1.006 65 T CB 1.552 70.456 68.868 0.059 0.000 1.191 65 T HN 0.918 nan 8.240 nan 0.000 0.508 66 T N -0.962 113.599 114.554 0.012 0.000 2.711 66 T HA 0.609 4.980 4.350 0.035 0.000 0.302 66 T C -1.300 173.395 174.700 -0.009 0.000 1.373 66 T CA -1.273 60.831 62.100 0.006 0.000 1.000 66 T CB 1.302 70.172 68.868 0.003 0.000 1.483 66 T HN 0.763 nan 8.240 nan 0.000 0.499 67 K N 0.841 121.236 120.400 -0.009 0.000 2.110 67 K HA 0.545 4.886 4.320 0.035 0.000 0.263 67 K C 1.200 177.787 176.600 -0.022 0.000 0.975 67 K CA -0.494 55.783 56.287 -0.016 0.000 0.895 67 K CB 1.437 33.932 32.500 -0.009 0.000 1.060 67 K HN 0.726 nan 8.250 nan 0.000 0.448 68 S N 0.001 115.682 115.700 -0.030 0.000 2.414 68 S HA -0.057 4.434 4.470 0.035 0.000 0.227 68 S C 0.799 175.385 174.600 -0.023 0.000 1.022 68 S CA 0.209 58.389 58.200 -0.032 0.000 0.958 68 S CB 0.130 63.306 63.200 -0.041 0.000 0.797 68 S HN 0.475 nan 8.310 nan 0.000 0.493 69 S N 0.463 116.152 115.700 -0.019 0.000 2.543 69 S HA 0.499 4.990 4.470 0.035 0.000 0.273 69 S C -2.850 171.744 174.600 -0.011 0.000 1.152 69 S CA -1.116 57.075 58.200 -0.014 0.000 0.910 69 S CB 1.502 64.693 63.200 -0.015 0.000 1.105 69 S HN -0.099 nan 8.310 nan 0.000 0.465 70 P HA -0.119 nan 4.420 nan 0.000 0.220 70 P C 1.378 178.675 177.300 -0.005 0.000 1.144 70 P CA 1.547 64.645 63.100 -0.004 0.000 0.800 70 P CB -0.047 31.651 31.700 -0.003 0.000 0.772 71 S N -2.153 113.543 115.700 -0.007 0.000 2.595 71 S HA -0.017 4.474 4.470 0.035 0.000 0.235 71 S C 0.747 175.343 174.600 -0.007 0.000 0.974 71 S CA 0.159 58.355 58.200 -0.007 0.000 0.942 71 S CB -1.138 62.057 63.200 -0.008 0.000 0.766 71 S HN -0.108 nan 8.310 nan 0.000 0.536 72 V N 1.463 121.373 119.914 -0.008 0.000 2.567 72 V HA 0.631 4.772 4.120 0.035 0.000 0.289 72 V C 1.422 177.514 176.094 -0.003 0.000 1.049 72 V CA -0.139 62.156 62.300 -0.008 0.000 0.969 72 V CB 0.900 32.715 31.823 -0.013 0.000 0.995 72 V HN 0.386 nan 8.190 nan 0.000 0.471 73 A N 5.021 127.841 122.820 -0.000 0.000 1.826 73 A HA 0.062 4.403 4.320 0.035 0.000 0.214 73 A C 1.059 178.648 177.584 0.008 0.000 1.212 73 A CA 1.049 53.088 52.037 0.004 0.000 0.605 73 A CB -0.110 18.893 19.000 0.005 0.000 0.861 73 A HN 0.743 nan 8.150 nan 0.000 0.447 74 K N 0.610 121.016 120.400 0.011 0.000 2.118 74 K HA 0.374 4.715 4.320 0.035 0.000 0.254 74 K C -1.347 175.261 176.600 0.014 0.000 0.961 74 K CA -0.852 55.446 56.287 0.019 0.000 0.876 74 K CB 0.792 33.310 32.500 0.031 0.000 1.077 74 K HN 0.191 nan 8.250 nan 0.000 0.440 75 D N 2.153 122.565 120.400 0.020 0.000 2.525 75 D HA -0.078 4.583 4.640 0.035 0.000 0.235 75 D C 0.309 176.602 176.300 -0.011 0.000 1.137 75 D CA 0.818 54.823 54.000 0.008 0.000 0.868 75 D CB 0.452 41.267 40.800 0.025 0.000 1.180 75 D HN 0.549 nan 8.370 nan 0.000 0.465 76 D N -0.685 119.688 120.400 -0.046 0.000 2.527 76 D HA 0.020 4.681 4.640 0.035 0.000 0.224 76 D C -0.416 175.795 176.300 -0.148 0.000 1.217 76 D CA -0.208 53.733 54.000 -0.099 0.000 0.819 76 D CB 0.056 40.805 40.800 -0.085 0.000 1.061 76 D HN 0.111 nan 8.370 nan 0.000 0.515 77 T N 1.133 115.624 114.554 -0.105 0.000 2.861 77 T HA 0.468 4.839 4.350 0.035 0.000 0.287 77 T C -0.720 173.932 174.700 -0.081 0.000 1.003 77 T CA -0.625 61.409 62.100 -0.110 0.000 0.977 77 T CB 2.017 70.843 68.868 -0.071 0.000 0.996 77 T HN -0.105 nan 8.240 nan 0.000 0.448 78 L N 3.157 124.318 121.223 -0.103 0.000 2.325 78 L HA 0.651 5.012 4.340 0.035 0.000 0.279 78 L C -0.376 176.504 176.870 0.016 0.000 1.054 78 L CA -0.607 54.205 54.840 -0.046 0.000 0.804 78 L CB 1.545 43.537 42.059 -0.112 0.000 1.200 78 L HN 0.441 nan 8.230 nan 0.000 0.436 79 V N 3.647 123.603 119.914 0.070 0.000 2.443 79 V HA 0.443 4.584 4.120 0.035 0.000 0.293 79 V C -0.406 175.790 176.094 0.169 0.000 1.021 79 V CA -0.702 61.661 62.300 0.104 0.000 0.848 79 V CB 1.890 33.758 31.823 0.076 0.000 0.998 79 V HN 0.377 nan 8.190 nan 0.000 0.424 80 V N 4.688 124.743 119.914 0.234 0.000 2.284 80 V HA 0.409 4.550 4.120 0.035 0.000 0.274 80 V C 0.758 176.974 176.094 0.203 0.000 1.023 80 V CA -0.382 62.087 62.300 0.282 0.000 0.808 80 V CB 0.427 32.512 31.823 0.436 0.000 1.035 80 V HN 1.109 nan 8.190 nan 0.000 0.445 81 N N 4.077 122.869 118.700 0.153 0.000 2.696 81 N HA -0.228 4.533 4.740 0.035 0.000 0.256 81 N C 1.083 176.655 175.510 0.104 0.000 1.031 81 N CA 0.650 53.763 53.050 0.105 0.000 0.730 81 N CB -0.679 37.847 38.487 0.066 0.000 0.894 81 N HN 1.313 nan 8.380 nan 0.000 0.544 82 G N -0.319 108.543 108.800 0.104 0.000 2.205 82 G HA2 -0.335 3.646 3.960 0.035 0.000 0.261 82 G HA3 -0.335 3.646 3.960 0.035 0.000 0.261 82 G C -0.119 174.840 174.900 0.098 0.000 0.980 82 G CA 0.636 45.786 45.100 0.083 0.000 0.632 82 G HN 0.782 nan 8.290 nan 0.000 0.533 83 H N 1.095 120.197 119.070 0.052 0.000 2.489 83 H HA 0.579 5.156 4.556 0.034 0.000 0.322 83 H C 0.241 175.606 175.328 0.062 0.000 1.091 83 H CA -0.401 55.680 56.048 0.056 0.000 1.291 83 H CB 0.607 30.410 29.762 0.069 0.000 1.436 83 H HN 0.310 nan 8.280 nan 0.000 0.480 84 R N 4.544 124.881 120.500 -0.271 0.000 2.346 84 R HA 0.368 4.729 4.340 0.035 0.000 0.311 84 R C -0.719 175.522 176.300 -0.098 0.000 0.983 84 R CA -0.789 55.233 56.100 -0.129 0.000 0.880 84 R CB 0.975 31.196 30.300 -0.130 0.000 1.100 84 R HN 0.392 nan 8.270 nan 0.000 0.453 85 I N 3.567 124.118 120.570 -0.033 0.000 2.447 85 I HA 0.204 4.395 4.170 0.035 0.000 0.287 85 I C -0.830 175.204 176.117 -0.139 0.000 1.023 85 I CA -0.709 60.557 61.300 -0.056 0.000 1.083 85 I CB 1.638 39.585 38.000 -0.089 0.000 1.245 85 I HN 0.360 nan 8.210 nan 0.000 0.434 86 L N 6.342 127.490 121.223 -0.124 0.000 2.349 86 L HA 0.416 4.777 4.340 0.035 0.000 0.275 86 L C -0.482 176.238 176.870 -0.250 0.000 1.115 86 L CA 0.286 55.032 54.840 -0.156 0.000 0.820 86 L CB 0.741 42.744 42.059 -0.094 0.000 1.135 86 L HN 0.730 nan 8.230 nan 0.000 0.445 87 C N 5.543 124.637 119.300 -0.343 0.000 2.192 87 C HA 0.389 4.869 4.460 0.035 0.000 0.337 87 C C 0.372 175.180 174.990 -0.304 0.000 1.103 87 C CA -1.013 57.686 59.018 -0.533 0.000 1.581 87 C CB -0.839 26.402 27.740 -0.832 0.000 2.070 87 C HN 0.546 nan 8.230 nan 0.000 0.485 88 V N 4.219 124.010 119.914 -0.205 0.000 2.649 88 V HA 0.190 4.331 4.120 0.035 0.000 0.292 88 V C 0.522 176.581 176.094 -0.058 0.000 1.055 88 V CA -0.309 61.915 62.300 -0.127 0.000 1.023 88 V CB 1.216 32.951 31.823 -0.147 0.000 0.992 88 V HN 0.739 nan 8.190 nan 0.000 0.480 89 K N 3.787 124.162 120.400 -0.041 0.000 2.322 89 K HA 0.504 4.845 4.320 0.035 0.000 0.283 89 K C 0.268 176.881 176.600 0.022 0.000 1.042 89 K CA -0.344 55.954 56.287 0.018 0.000 0.958 89 K CB 0.740 33.245 32.500 0.009 0.000 0.984 89 K HN 0.861 nan 8.250 nan 0.000 0.473 90 A N 4.147 127.016 122.820 0.082 0.000 2.561 90 A HA 0.001 4.342 4.320 0.035 0.000 0.234 90 A C -0.437 177.185 177.584 0.064 0.000 1.055 90 A CA 0.281 52.377 52.037 0.099 0.000 0.756 90 A CB 0.255 19.338 19.000 0.139 0.000 0.986 90 A HN 0.724 nan 8.150 nan 0.000 0.505 91 Q N 0.506 120.349 119.800 0.072 0.000 2.353 91 Q HA 0.269 4.630 4.340 0.035 0.000 0.268 91 Q C 0.954 177.025 176.000 0.119 0.000 1.045 91 Q CA -0.609 55.218 55.803 0.040 0.000 0.811 91 Q CB 1.812 30.521 28.738 -0.049 0.000 1.305 91 Q HN 0.924 nan 8.270 nan 0.000 0.447 92 R N 2.247 122.809 120.500 0.104 0.000 2.120 92 R HA -0.070 4.291 4.340 0.035 0.000 0.234 92 R C 0.172 176.582 176.300 0.184 0.000 1.123 92 R CA 1.114 57.314 56.100 0.167 0.000 0.975 92 R CB 0.393 30.753 30.300 0.099 0.000 0.866 92 R HN 0.467 nan 8.270 nan 0.000 0.446 93 N N -0.319 118.387 118.700 0.011 0.000 2.442 93 N HA 0.147 4.908 4.740 0.035 0.000 0.274 93 N C -2.379 172.956 175.510 -0.290 0.000 1.002 93 N CA -2.004 50.961 53.050 -0.143 0.000 0.910 93 N CB 2.225 40.662 38.487 -0.083 0.000 1.244 93 N HN -0.195 nan 8.380 nan 0.000 0.492 94 P HA -0.152 nan 4.420 nan 0.000 0.217 94 P C 0.940 178.032 177.300 -0.345 0.000 1.151 94 P CA 1.634 64.360 63.100 -0.623 0.000 0.849 94 P CB 0.224 31.232 31.700 -1.154 0.000 0.787 95 A N -0.698 121.964 122.820 -0.263 0.000 2.131 95 A HA -0.213 4.128 4.320 0.035 0.000 0.220 95 A C 1.518 179.026 177.584 -0.125 0.000 1.158 95 A CA 2.050 54.002 52.037 -0.141 0.000 0.665 95 A CB -1.343 17.592 19.000 -0.108 0.000 0.795 95 A HN 0.198 nan 8.150 nan 0.000 0.460 96 D N -0.691 119.614 120.400 -0.158 0.000 2.333 96 D HA 0.089 4.750 4.640 0.035 0.000 0.208 96 D C 0.263 176.437 176.300 -0.210 0.000 0.984 96 D CA -0.046 53.868 54.000 -0.144 0.000 0.873 96 D CB 0.053 40.785 40.800 -0.114 0.000 0.935 96 D HN 0.182 nan 8.370 nan 0.000 0.521 97 L N 2.098 123.126 121.223 -0.325 0.000 2.485 97 L HA 0.085 4.446 4.340 0.035 0.000 0.275 97 L C -1.526 175.023 176.870 -0.536 0.000 1.207 97 L CA -0.930 53.559 54.840 -0.585 0.000 0.855 97 L CB -0.302 41.090 42.059 -1.111 0.000 1.114 97 L HN 0.023 nan 8.230 nan 0.000 0.485 98 P HA -0.028 nan 4.420 nan 0.000 0.246 98 P C 0.897 178.149 177.300 -0.079 0.000 1.686 98 P CA 0.120 63.086 63.100 -0.223 0.000 0.867 98 P CB -0.253 31.347 31.700 -0.166 0.000 1.733 99 W N 0.876 122.188 121.300 0.021 0.000 2.335 99 W HA -0.149 4.531 4.660 0.034 0.000 0.311 99 W C 2.550 179.076 176.519 0.012 0.000 1.213 99 W CA 0.813 58.171 57.345 0.022 0.000 1.274 99 W CB -1.232 28.251 29.460 0.038 0.000 1.148 99 W HN 0.130 nan 8.180 nan 0.000 0.498 100 G N 0.862 109.805 108.800 0.238 0.000 2.514 100 G HA2 -0.306 3.675 3.960 0.035 0.000 0.217 100 G HA3 -0.306 3.675 3.960 0.035 0.000 0.217 100 G C 1.357 176.313 174.900 0.094 0.000 1.198 100 G CA 1.330 46.510 45.100 0.132 0.000 0.780 100 G HN 0.204 nan 8.290 nan 0.000 0.565 101 K N -0.582 119.857 120.400 0.064 0.000 2.211 101 K HA -0.029 4.312 4.320 0.035 0.000 0.204 101 K C 2.180 178.812 176.600 0.054 0.000 1.047 101 K CA 0.615 56.926 56.287 0.039 0.000 0.935 101 K CB -0.126 32.380 32.500 0.009 0.000 0.728 101 K HN 0.197 nan 8.250 nan 0.000 0.452 102 L N -0.986 120.295 121.223 0.097 0.000 2.416 102 L HA 0.135 4.496 4.340 0.035 0.000 0.216 102 L C 1.218 178.152 176.870 0.106 0.000 1.098 102 L CA 1.098 56.004 54.840 0.110 0.000 0.840 102 L CB 0.058 42.222 42.059 0.176 0.000 0.981 102 L HN 0.392 nan 8.230 nan 0.000 0.462 103 G N -0.478 108.389 108.800 0.111 0.000 2.132 103 G HA2 -0.224 3.757 3.960 0.035 0.000 0.228 103 G HA3 -0.224 3.757 3.960 0.035 0.000 0.228 103 G C 0.193 175.140 174.900 0.079 0.000 1.000 103 G CA 0.112 45.261 45.100 0.081 0.000 0.693 103 G HN 0.083 nan 8.290 nan 0.000 0.515 104 V N 0.630 120.607 119.914 0.106 0.000 2.439 104 V HA 0.294 4.434 4.120 0.035 0.000 0.271 104 V C 1.419 177.477 176.094 -0.059 0.000 1.040 104 V CA 1.157 63.465 62.300 0.014 0.000 1.002 104 V CB 1.461 33.255 31.823 -0.048 0.000 1.000 104 V HN 0.569 nan 8.190 nan 0.000 0.477 105 E N 3.979 124.161 120.200 -0.031 0.000 2.251 105 E HA 0.053 4.424 4.350 0.035 0.000 0.194 105 E C -0.482 175.938 176.600 -0.300 0.000 0.964 105 E CA 0.276 56.615 56.400 -0.101 0.000 0.868 105 E CB 0.392 30.108 29.700 0.028 0.000 0.828 105 E HN 0.690 nan 8.360 nan 0.000 0.481 106 Y N -0.056 120.124 120.300 -0.200 0.000 2.376 106 Y HA 0.423 4.994 4.550 0.035 0.000 0.340 106 Y C -0.589 175.086 175.900 -0.376 0.000 0.965 106 Y CA -1.010 56.950 58.100 -0.233 0.000 1.078 106 Y CB 2.039 40.398 38.460 -0.167 0.000 1.193 106 Y HN -0.191 nan 8.280 nan 0.000 0.452 107 V N 5.282 124.998 119.914 -0.330 0.000 2.540 107 V HA 0.575 4.716 4.120 0.035 0.000 0.302 107 V C -1.077 174.846 176.094 -0.285 0.000 1.035 107 V CA -0.776 61.208 62.300 -0.527 0.000 0.873 107 V CB 1.070 32.269 31.823 -1.039 0.000 0.992 107 V HN 0.618 nan 8.190 nan 0.000 0.428 108 I N 5.219 125.681 120.570 -0.179 0.000 2.312 108 I HA 0.409 4.600 4.170 0.035 0.000 0.291 108 I C 0.165 176.274 176.117 -0.013 0.000 1.031 108 I CA -0.073 61.194 61.300 -0.055 0.000 1.293 108 I CB 1.206 39.207 38.000 0.001 0.000 1.403 108 I HN 0.807 nan 8.210 nan 0.000 0.484 109 E N 5.401 125.624 120.200 0.037 0.000 1.993 109 E HA 0.239 4.610 4.350 0.035 0.000 0.271 109 E C -0.129 176.583 176.600 0.187 0.000 1.008 109 E CA -0.309 56.184 56.400 0.155 0.000 0.814 109 E CB 0.480 30.322 29.700 0.237 0.000 1.098 109 E HN 0.489 nan 8.360 nan 0.000 0.407 110 S N 1.524 117.340 115.700 0.194 0.000 2.751 110 S HA 0.068 4.559 4.470 0.035 0.000 0.247 110 S C 0.892 175.577 174.600 0.141 0.000 1.103 110 S CA -0.008 58.287 58.200 0.159 0.000 1.090 110 S CB -0.066 63.222 63.200 0.146 0.000 0.928 110 S HN 0.448 nan 8.310 nan 0.000 0.502 111 T N -2.572 112.072 114.554 0.150 0.000 3.051 111 T HA 0.420 4.791 4.350 0.035 0.000 0.255 111 T C 1.717 176.405 174.700 -0.020 0.000 1.085 111 T CA 0.795 62.941 62.100 0.076 0.000 1.109 111 T CB -0.472 68.439 68.868 0.072 0.000 0.921 111 T HN 1.384 nan 8.240 nan 0.000 0.488 112 G N 0.823 109.612 108.800 -0.019 0.000 2.143 112 G HA2 -0.172 3.809 3.960 0.035 0.000 0.248 112 G HA3 -0.172 3.809 3.960 0.035 0.000 0.248 112 G C 0.369 175.181 174.900 -0.146 0.000 0.991 112 G CA 0.362 45.433 45.100 -0.049 0.000 0.689 112 G HN 0.486 nan 8.290 nan 0.000 0.522 113 L N -1.469 119.551 121.223 -0.338 0.000 2.717 113 L HA 0.535 4.896 4.340 0.035 0.000 0.239 113 L C 0.654 177.138 176.870 -0.643 0.000 1.086 113 L CA 0.383 54.860 54.840 -0.606 0.000 0.897 113 L CB 0.086 41.541 42.059 -1.007 0.000 1.214 113 L HN 0.183 nan 8.230 nan 0.000 0.508 114 F N -0.782 119.224 119.950 0.093 0.000 2.627 114 F HA 0.292 4.840 4.527 0.035 0.000 0.329 114 F C 1.375 177.234 175.800 0.098 0.000 1.378 114 F CA -0.515 57.541 58.000 0.093 0.000 1.134 114 F CB -0.587 38.484 39.000 0.119 0.000 1.229 114 F HN -0.107 nan 8.300 nan 0.000 0.537 115 T N -2.398 112.255 114.554 0.164 0.000 3.107 115 T HA 0.479 4.850 4.350 0.035 0.000 0.249 115 T C 0.759 175.530 174.700 0.118 0.000 1.096 115 T CA 0.066 62.243 62.100 0.129 0.000 1.012 115 T CB 0.047 68.959 68.868 0.073 0.000 0.977 115 T HN 0.258 nan 8.240 nan 0.000 0.527 116 A N 1.592 124.493 122.820 0.136 0.000 2.260 116 A HA 0.523 4.864 4.320 0.035 0.000 0.308 116 A C 1.404 179.059 177.584 0.117 0.000 1.254 116 A CA -0.747 51.355 52.037 0.109 0.000 0.874 116 A CB 0.729 19.790 19.000 0.101 0.000 1.153 116 A HN 0.365 nan 8.150 nan 0.000 0.527 117 K N 2.740 123.198 120.400 0.096 0.000 2.077 117 K HA -0.273 4.068 4.320 0.035 0.000 0.213 117 K C 1.868 178.518 176.600 0.083 0.000 1.051 117 K CA 2.209 58.552 56.287 0.094 0.000 0.929 117 K CB -0.243 32.305 32.500 0.080 0.000 0.715 117 K HN 0.792 nan 8.250 nan 0.000 0.451 118 A N 0.654 123.515 122.820 0.068 0.000 1.908 118 A HA -0.113 4.228 4.320 0.035 0.000 0.218 118 A C 2.326 179.933 177.584 0.039 0.000 1.181 118 A CA 2.016 54.082 52.037 0.049 0.000 0.627 118 A CB -0.817 18.209 19.000 0.043 0.000 0.818 118 A HN 0.548 nan 8.150 nan 0.000 0.445 119 A N -0.426 122.436 122.820 0.070 0.000 1.929 119 A HA 0.278 4.619 4.320 0.035 0.000 0.216 119 A C 2.444 180.010 177.584 -0.030 0.000 1.176 119 A CA 1.715 53.785 52.037 0.055 0.000 0.628 119 A CB -0.850 18.281 19.000 0.218 0.000 0.816 119 A HN 1.017 nan 8.150 nan 0.000 0.444 120 A N 0.022 122.889 122.820 0.080 0.000 1.969 120 A HA -0.119 4.222 4.320 0.035 0.000 0.218 120 A C 1.729 179.358 177.584 0.074 0.000 1.169 120 A CA 1.422 53.532 52.037 0.121 0.000 0.635 120 A CB -0.479 18.651 19.000 0.218 0.000 0.810 120 A HN 0.617 nan 8.150 nan 0.000 0.445 121 E N -0.305 119.920 120.200 0.043 0.000 2.463 121 E HA -0.067 4.304 4.350 0.035 0.000 0.201 121 E C 1.853 178.444 176.600 -0.015 0.000 1.045 121 E CA 0.303 56.725 56.400 0.037 0.000 0.872 121 E CB -0.277 29.439 29.700 0.027 0.000 0.797 121 E HN 0.652 nan 8.360 nan 0.000 0.538 122 G N 0.860 109.584 108.800 -0.127 0.000 2.432 122 G HA2 -0.265 3.716 3.960 0.035 0.000 0.219 122 G HA3 -0.265 3.716 3.960 0.035 0.000 0.219 122 G C 1.216 176.048 174.900 -0.114 0.000 1.135 122 G CA 0.580 45.564 45.100 -0.193 0.000 0.767 122 G HN 0.343 nan 8.290 nan 0.000 0.550 123 H N 0.089 119.213 119.070 0.091 0.000 2.421 123 H HA -0.008 4.569 4.556 0.035 0.000 0.298 123 H C 2.622 178.063 175.328 0.189 0.000 1.087 123 H CA 1.041 57.245 56.048 0.260 0.000 1.330 123 H CB -0.150 29.716 29.762 0.174 0.000 1.388 123 H HN 0.257 nan 8.280 nan 0.000 0.526 124 L N 0.592 121.922 121.223 0.178 0.000 2.093 124 L HA -0.099 4.261 4.340 0.035 0.000 0.208 124 L C 2.603 179.523 176.870 0.082 0.000 1.085 124 L CA 1.238 56.135 54.840 0.095 0.000 0.755 124 L CB -0.411 41.673 42.059 0.041 0.000 0.904 124 L HN 0.090 nan 8.230 nan 0.000 0.435 125 R N -0.414 120.121 120.500 0.059 0.000 2.152 125 R HA -0.052 4.309 4.340 0.035 0.000 0.232 125 R C 2.102 178.437 176.300 0.059 0.000 1.117 125 R CA 1.105 57.224 56.100 0.032 0.000 0.981 125 R CB -0.735 29.563 30.300 -0.004 0.000 0.870 125 R HN 0.469 nan 8.270 nan 0.000 0.451 126 G N -0.417 108.460 108.800 0.129 0.000 2.744 126 G HA2 0.105 4.086 3.960 0.035 0.000 0.211 126 G HA3 0.105 4.086 3.960 0.035 0.000 0.211 126 G C 0.862 175.893 174.900 0.218 0.000 1.143 126 G CA 0.594 45.789 45.100 0.159 0.000 0.788 126 G HN 0.483 nan 8.290 nan 0.000 0.534 127 G N -1.858 107.057 108.800 0.193 0.000 2.183 127 G HA2 0.227 4.208 3.960 0.035 0.000 0.168 127 G HA3 0.227 4.208 3.960 0.035 0.000 0.168 127 G C 0.317 175.291 174.900 0.123 0.000 1.008 127 G CA 0.064 45.255 45.100 0.150 0.000 0.677 127 G HN 1.140 nan 8.290 nan 0.000 0.498 128 A N -0.080 122.808 122.820 0.113 0.000 2.293 128 A HA 0.834 5.175 4.320 0.035 0.000 0.302 128 A C 1.163 178.707 177.584 -0.067 0.000 1.119 128 A CA 0.117 52.121 52.037 -0.056 0.000 0.823 128 A CB 0.574 19.448 19.000 -0.209 0.000 1.097 128 A HN 0.337 nan 8.150 nan 0.000 0.491 129 R N 0.063 120.466 120.500 -0.161 0.000 2.225 129 R HA 0.176 4.537 4.340 0.035 0.000 0.194 129 R C -0.289 175.909 176.300 -0.169 0.000 0.957 129 R CA 0.475 56.490 56.100 -0.143 0.000 1.042 129 R CB 0.175 30.368 30.300 -0.179 0.000 1.004 129 R HN 0.470 nan 8.270 nan 0.000 0.509 130 K N 0.774 120.974 120.400 -0.335 0.000 2.512 130 K HA 0.508 4.849 4.320 0.035 0.000 0.263 130 K C -1.226 175.271 176.600 -0.172 0.000 0.966 130 K CA -0.817 55.314 56.287 -0.260 0.000 0.851 130 K CB 3.079 35.273 32.500 -0.509 0.000 1.395 130 K HN -0.234 nan 8.250 nan 0.000 0.440 131 V N 1.017 120.905 119.914 -0.043 0.000 2.777 131 V HA 0.367 4.508 4.120 0.035 0.000 0.306 131 V C -0.943 175.166 176.094 0.025 0.000 1.112 131 V CA -0.983 61.301 62.300 -0.027 0.000 0.917 131 V CB 2.341 34.192 31.823 0.047 0.000 1.018 131 V HN 0.438 nan 8.190 nan 0.000 0.426 132 V N 5.712 125.632 119.914 0.009 0.000 2.350 132 V HA 0.470 4.611 4.120 0.035 0.000 0.285 132 V C -0.009 176.120 176.094 0.058 0.000 1.014 132 V CA -0.379 61.936 62.300 0.025 0.000 0.831 132 V CB 1.588 33.404 31.823 -0.011 0.000 1.000 132 V HN 0.703 nan 8.190 nan 0.000 0.433 133 I N 4.343 124.969 120.570 0.093 0.000 2.436 133 I HA 0.107 4.298 4.170 0.035 0.000 0.289 133 I C 1.290 177.497 176.117 0.150 0.000 1.083 133 I CA 0.160 61.539 61.300 0.131 0.000 1.372 133 I CB 1.451 39.534 38.000 0.138 0.000 1.408 133 I HN 0.737 nan 8.210 nan 0.000 0.516 134 S N 5.275 121.081 115.700 0.177 0.000 3.033 134 S HA 0.519 5.010 4.470 0.035 0.000 0.258 134 S C 0.182 174.930 174.600 0.247 0.000 1.207 134 S CA -0.146 58.227 58.200 0.288 0.000 1.248 134 S CB -0.409 62.953 63.200 0.270 0.000 0.932 134 S HN 0.782 nan 8.310 nan 0.000 0.472 135 A N 0.594 123.531 122.820 0.195 0.000 2.515 135 A HA 0.720 5.061 4.320 0.035 0.000 0.292 135 A C -3.389 174.252 177.584 0.095 0.000 1.065 135 A CA -1.508 50.583 52.037 0.090 0.000 0.641 135 A CB -0.040 18.980 19.000 0.033 0.000 1.306 135 A HN 0.295 nan 8.150 nan 0.000 0.441 136 P HA 0.474 nan 4.420 nan 0.000 0.271 136 P C -0.244 177.088 177.300 0.053 0.000 1.216 136 P CA 0.563 63.694 63.100 0.051 0.000 0.776 136 P CB 1.143 32.858 31.700 0.026 0.000 0.881 137 A N 2.487 125.340 122.820 0.055 0.000 2.373 137 A HA 0.875 5.216 4.320 0.035 0.000 0.291 137 A C -0.366 177.246 177.584 0.048 0.000 1.171 137 A CA -0.240 51.833 52.037 0.060 0.000 0.922 137 A CB 0.930 19.974 19.000 0.073 0.000 1.400 137 A HN 0.542 nan 8.150 nan 0.000 0.474 138 S N -2.865 112.867 115.700 0.053 0.000 2.607 138 S HA 0.687 5.178 4.470 0.035 0.000 0.273 138 S C 0.271 174.902 174.600 0.051 0.000 1.148 138 S CA 0.252 58.478 58.200 0.044 0.000 0.833 138 S CB 1.109 64.333 63.200 0.039 0.000 1.130 138 S HN 2.684 nan 8.310 nan 0.000 0.470 139 G N -0.334 108.492 108.800 0.044 0.000 2.176 139 G HA2 0.318 4.299 3.960 0.035 0.000 0.232 139 G HA3 0.318 4.299 3.960 0.035 0.000 0.232 139 G C 1.252 176.181 174.900 0.048 0.000 0.986 139 G CA 0.562 45.690 45.100 0.046 0.000 0.643 139 G HN 2.550 nan 8.290 nan 0.000 0.522 140 G N -1.117 107.709 108.800 0.045 0.000 2.140 140 G HA2 0.302 4.282 3.960 0.035 0.000 0.211 140 G HA3 0.302 4.282 3.960 0.035 0.000 0.211 140 G C 0.558 175.489 174.900 0.051 0.000 1.013 140 G CA 0.988 46.115 45.100 0.046 0.000 0.705 140 G HN 2.234 nan 8.290 nan 0.000 0.508 141 A N -0.147 122.703 122.820 0.050 0.000 2.363 141 A HA 0.714 5.055 4.320 0.035 0.000 0.270 141 A C 0.631 178.219 177.584 0.007 0.000 1.121 141 A CA 0.196 52.263 52.037 0.050 0.000 0.800 141 A CB 0.601 19.640 19.000 0.066 0.000 1.052 141 A HN 0.775 nan 8.150 nan 0.000 0.493 142 K N 1.696 122.065 120.400 -0.051 0.000 2.451 142 K HA 0.207 4.548 4.320 0.035 0.000 0.280 142 K C -0.243 176.304 176.600 -0.089 0.000 1.020 142 K CA 0.808 56.993 56.287 -0.170 0.000 1.008 142 K CB 0.058 32.211 32.500 -0.578 0.000 0.917 142 K HN 0.594 nan 8.250 nan 0.000 0.478 143 T N 5.694 120.212 114.554 -0.059 0.000 2.795 143 T HA 0.484 4.855 4.350 0.035 0.000 0.282 143 T C -0.553 174.137 174.700 -0.017 0.000 0.980 143 T CA -0.609 61.480 62.100 -0.017 0.000 1.012 143 T CB 0.294 69.164 68.868 0.003 0.000 0.936 143 T HN 0.400 nan 8.240 nan 0.000 0.457 144 L N 3.094 124.314 121.223 -0.005 0.000 2.385 144 L HA 0.701 5.061 4.340 0.035 0.000 0.273 144 L C -0.863 175.997 176.870 -0.017 0.000 0.990 144 L CA -1.160 53.680 54.840 0.001 0.000 0.821 144 L CB 2.202 44.272 42.059 0.019 0.000 1.279 144 L HN 0.316 nan 8.230 nan 0.000 0.412 145 V N 3.913 123.817 119.914 -0.017 0.000 2.376 145 V HA 0.334 4.475 4.120 0.035 0.000 0.287 145 V C 0.291 176.358 176.094 -0.044 0.000 1.015 145 V CA -0.615 61.659 62.300 -0.043 0.000 0.834 145 V CB 1.667 33.468 31.823 -0.036 0.000 1.001 145 V HN 0.670 nan 8.190 nan 0.000 0.428 146 M N 3.470 122.996 119.600 -0.124 0.000 2.290 146 M HA 0.188 4.689 4.480 0.035 0.000 0.356 146 M C 1.474 177.720 176.300 -0.090 0.000 1.448 146 M CA 1.468 56.628 55.300 -0.234 0.000 0.993 146 M CB -0.666 31.715 32.600 -0.365 0.000 1.934 146 M HN 1.065 nan 8.290 nan 0.000 0.461 147 G N 2.657 111.516 108.800 0.098 0.000 2.217 147 G HA2 -0.204 3.777 3.960 0.035 0.000 0.246 147 G HA3 -0.204 3.777 3.960 0.035 0.000 0.246 147 G C 0.529 175.328 174.900 -0.167 0.000 0.990 147 G CA 0.281 45.392 45.100 0.019 0.000 0.627 147 G HN 0.540 nan 8.290 nan 0.000 0.522 148 V N 0.671 120.476 119.914 -0.181 0.000 2.950 148 V HA 0.246 4.386 4.120 0.035 0.000 0.231 148 V C 1.531 177.489 176.094 -0.226 0.000 1.205 148 V CA 1.713 63.760 62.300 -0.421 0.000 1.239 148 V CB 0.329 32.009 31.823 -0.238 0.000 1.050 148 V HN 0.682 nan 8.190 nan 0.000 0.498 149 N N 0.153 118.790 118.700 -0.105 0.000 2.217 149 N HA 0.004 4.765 4.740 0.035 0.000 0.239 149 N C 1.090 176.552 175.510 -0.080 0.000 1.330 149 N CA 0.509 53.518 53.050 -0.068 0.000 0.838 149 N CB -0.686 37.797 38.487 -0.007 0.000 1.287 149 N HN 0.706 nan 8.380 nan 0.000 0.498 150 H N -0.788 118.197 119.070 -0.143 0.000 2.489 150 H HA 0.026 4.603 4.556 0.035 0.000 0.293 150 H C 0.612 175.864 175.328 -0.125 0.000 1.066 150 H CA 1.468 57.395 56.048 -0.201 0.000 1.305 150 H CB -0.663 28.839 29.762 -0.433 0.000 1.386 150 H HN 0.394 nan 8.280 nan 0.000 0.551 151 H N 0.043 118.835 119.070 -0.464 0.000 2.556 151 H HA 0.074 4.651 4.556 0.035 0.000 0.273 151 H C 0.912 176.281 175.328 0.068 0.000 1.030 151 H CA 0.314 56.288 56.048 -0.124 0.000 1.156 151 H CB 0.252 29.882 29.762 -0.220 0.000 1.326 151 H HN 0.610 nan 8.280 nan 0.000 0.609 152 E N 0.035 120.345 120.200 0.184 0.000 2.474 152 E HA -0.051 4.320 4.350 0.035 0.000 0.195 152 E C -0.517 176.276 176.600 0.322 0.000 1.039 152 E CA -0.323 56.195 56.400 0.196 0.000 0.881 152 E CB 0.342 30.122 29.700 0.133 0.000 0.970 152 E HN 0.385 nan 8.360 nan 0.000 0.486 153 Y N 2.199 122.655 120.300 0.260 0.000 2.569 153 Y HA 0.061 4.633 4.550 0.036 0.000 0.332 153 Y C -0.236 175.786 175.900 0.204 0.000 1.120 153 Y CA -0.545 57.754 58.100 0.332 0.000 1.416 153 Y CB 0.185 38.815 38.460 0.284 0.000 1.210 153 Y HN -0.187 nan 8.280 nan 0.000 0.528 154 N N 9.108 127.517 118.700 -0.484 0.000 2.546 154 N HA 0.260 5.021 4.740 0.035 0.000 0.238 154 N C -2.150 172.732 175.510 -1.047 0.000 0.984 154 N CA -2.305 50.288 53.050 -0.762 0.000 0.935 154 N CB 1.583 39.599 38.487 -0.785 0.000 1.122 154 N HN 0.399 nan 8.380 nan 0.000 0.510 155 P HA -0.190 nan 4.420 nan 0.000 0.220 155 P C 0.821 177.838 177.300 -0.471 0.000 1.155 155 P CA 1.686 64.381 63.100 -0.676 0.000 0.880 155 P CB 0.262 31.779 31.700 -0.304 0.000 0.790 156 S N -3.080 112.395 115.700 -0.375 0.000 2.556 156 S HA 0.149 4.640 4.470 0.035 0.000 0.216 156 S C 1.549 176.050 174.600 -0.164 0.000 0.970 156 S CA 0.111 58.181 58.200 -0.215 0.000 0.912 156 S CB -0.047 63.089 63.200 -0.107 0.000 0.790 156 S HN 0.017 nan 8.310 nan 0.000 0.504 157 E N 1.329 121.310 120.200 -0.365 0.000 2.367 157 E HA 0.211 4.582 4.350 0.035 0.000 0.204 157 E C -0.442 176.093 176.600 -0.109 0.000 0.840 157 E CA 0.238 56.508 56.400 -0.217 0.000 1.051 157 E CB 0.306 29.783 29.700 -0.372 0.000 1.051 157 E HN 0.741 nan 8.360 nan 0.000 0.509 158 H N -0.301 118.643 119.070 -0.209 0.000 2.641 158 H HA 0.277 4.854 4.556 0.035 0.000 0.295 158 H C -0.199 175.049 175.328 -0.134 0.000 1.070 158 H CA -0.233 55.787 56.048 -0.047 0.000 1.257 158 H CB 0.956 30.762 29.762 0.072 0.000 1.393 158 H HN 0.173 nan 8.280 nan 0.000 0.464 159 H N 1.244 120.434 119.070 0.201 0.000 2.681 159 H HA 0.190 4.767 4.556 0.035 0.000 0.268 159 H C -0.028 175.365 175.328 0.109 0.000 0.967 159 H CA 0.122 56.247 56.048 0.128 0.000 1.233 159 H CB 1.042 30.839 29.762 0.058 0.000 1.445 159 H HN 0.268 nan 8.280 nan 0.000 0.494 160 V N 2.771 122.823 119.914 0.231 0.000 2.409 160 V HA 0.368 4.509 4.120 0.035 0.000 0.290 160 V C -0.455 175.719 176.094 0.134 0.000 1.017 160 V CA -0.753 61.643 62.300 0.159 0.000 0.841 160 V CB 1.489 33.401 31.823 0.147 0.000 1.003 160 V HN 0.190 nan 8.190 nan 0.000 0.426 161 V N 2.278 122.255 119.914 0.105 0.000 3.113 161 V HA 0.913 5.054 4.120 0.035 0.000 0.316 161 V C -0.276 175.853 176.094 0.058 0.000 1.125 161 V CA -0.664 61.676 62.300 0.068 0.000 1.026 161 V CB 2.322 34.181 31.823 0.060 0.000 1.080 161 V HN 0.705 nan 8.190 nan 0.000 0.444 162 S N 0.675 116.401 115.700 0.043 0.000 2.473 162 S HA 0.440 4.931 4.470 0.035 0.000 0.307 162 S C 0.151 174.778 174.600 0.045 0.000 1.094 162 S CA -0.422 57.814 58.200 0.060 0.000 1.070 162 S CB 1.125 64.363 63.200 0.064 0.000 1.019 162 S HN 1.010 nan 8.310 nan 0.000 0.480 163 N N 3.514 122.254 118.700 0.065 0.000 2.313 163 N HA 0.414 5.175 4.740 0.035 0.000 0.207 163 N C 0.525 176.106 175.510 0.118 0.000 1.141 163 N CA 0.801 53.860 53.050 0.015 0.000 0.830 163 N CB -0.219 38.201 38.487 -0.111 0.000 1.008 163 N HN 1.014 nan 8.380 nan 0.000 0.481 164 A N -0.972 121.937 122.820 0.149 0.000 6.086 164 A HA -0.145 4.196 4.320 0.035 0.000 0.252 164 A C 0.289 178.026 177.584 0.256 0.000 2.197 164 A CA 0.505 52.638 52.037 0.161 0.000 0.706 164 A CB -2.087 16.982 19.000 0.114 0.000 1.023 164 A HN 0.809 nan 8.150 nan 0.000 0.358 165 S N -1.893 113.906 115.700 0.166 0.000 2.766 165 S HA 0.591 5.082 4.470 0.035 0.000 0.307 165 S C 1.337 175.984 174.600 0.079 0.000 1.121 165 S CA 0.085 58.297 58.200 0.020 0.000 0.980 165 S CB 0.996 64.187 63.200 -0.014 0.000 1.159 165 S HN 2.191 nan 8.310 nan 0.000 0.546 166 C N 0.056 119.319 119.300 -0.060 0.000 2.453 166 C HA 0.024 4.505 4.460 0.035 0.000 0.277 166 C C 2.707 177.698 174.990 0.001 0.000 1.262 166 C CA 1.031 60.141 59.018 0.152 0.000 1.718 166 C CB -2.271 25.657 27.740 0.312 0.000 2.031 166 C HN 0.923 nan 8.230 nan 0.000 0.480 167 T N 1.633 116.195 114.554 0.012 0.000 2.720 167 T HA -0.158 4.213 4.350 0.035 0.000 0.268 167 T C 1.816 176.407 174.700 -0.181 0.000 1.037 167 T CA 2.380 64.382 62.100 -0.164 0.000 1.144 167 T CB -0.785 68.110 68.868 0.046 0.000 0.864 167 T HN 0.671 nan 8.240 nan 0.000 0.444 168 T N 2.384 116.899 114.554 -0.065 0.000 2.746 168 T HA -0.077 4.294 4.350 0.035 0.000 0.267 168 T C 1.926 176.589 174.700 -0.062 0.000 1.039 168 T CA 0.801 62.873 62.100 -0.048 0.000 1.142 168 T CB -0.335 68.533 68.868 0.001 0.000 0.866 168 T HN 0.375 nan 8.240 nan 0.000 0.444 169 N N 0.341 119.023 118.700 -0.029 0.000 2.453 169 N HA -0.059 4.702 4.740 0.035 0.000 0.183 169 N C 1.950 177.394 175.510 -0.111 0.000 1.041 169 N CA 0.570 53.605 53.050 -0.026 0.000 0.900 169 N CB -0.177 38.359 38.487 0.083 0.000 0.961 169 N HN 0.417 nan 8.380 nan 0.000 0.443 170 C N -0.127 119.014 119.300 -0.266 0.000 2.524 170 C HA 0.228 4.709 4.460 0.035 0.000 0.284 170 C C 2.545 177.411 174.990 -0.207 0.000 1.346 170 C CA -0.305 58.507 59.018 -0.343 0.000 1.739 170 C CB -1.026 26.174 27.740 -0.899 0.000 2.119 170 C HN 0.325 nan 8.230 nan 0.000 0.501 171 L N 1.468 122.574 121.223 -0.194 0.000 1.973 171 L HA 0.040 4.401 4.340 0.035 0.000 0.208 171 L C 2.978 179.795 176.870 -0.088 0.000 1.073 171 L CA 1.998 56.762 54.840 -0.127 0.000 0.746 171 L CB -1.018 40.976 42.059 -0.108 0.000 0.891 171 L HN 0.421 nan 8.230 nan 0.000 0.433 172 A N 0.657 123.438 122.820 -0.066 0.000 1.929 172 A HA -0.242 4.099 4.320 0.035 0.000 0.221 172 A C -0.163 177.421 177.584 -0.001 0.000 1.211 172 A CA 2.527 54.547 52.037 -0.029 0.000 0.657 172 A CB -2.172 16.812 19.000 -0.026 0.000 0.827 172 A HN 0.396 nan 8.150 nan 0.000 0.462 173 P HA -0.165 nan 4.420 nan 0.000 0.216 173 P C 1.413 178.728 177.300 0.025 0.000 1.153 173 P CA 1.130 64.234 63.100 0.007 0.000 0.858 173 P CB -0.100 31.587 31.700 -0.021 0.000 0.789 174 I N -1.163 119.383 120.570 -0.040 0.000 2.142 174 I HA -0.157 4.034 4.170 0.035 0.000 0.240 174 I C 2.262 178.309 176.117 -0.118 0.000 1.078 174 I CA 1.608 62.847 61.300 -0.101 0.000 1.343 174 I CB -1.518 36.398 38.000 -0.141 0.000 1.046 174 I HN -0.128 nan 8.210 nan 0.000 0.405 175 V N 0.786 120.635 119.914 -0.109 0.000 2.407 175 V HA -0.291 3.850 4.120 0.035 0.000 0.248 175 V C 2.623 178.703 176.094 -0.024 0.000 1.055 175 V CA 1.931 64.157 62.300 -0.123 0.000 1.049 175 V CB -1.145 30.620 31.823 -0.097 0.000 0.662 175 V HN 0.503 nan 8.190 nan 0.000 0.455 176 H N -0.068 118.977 119.070 -0.041 0.000 2.387 176 H HA -0.131 4.446 4.556 0.035 0.000 0.299 176 H C 2.261 177.626 175.328 0.061 0.000 1.099 176 H CA 2.108 58.165 56.048 0.015 0.000 1.315 176 H CB 0.170 29.956 29.762 0.039 0.000 1.380 176 H HN 0.294 nan 8.280 nan 0.000 0.513 177 V N 1.245 121.210 119.914 0.084 0.000 2.453 177 V HA -0.223 3.918 4.120 0.035 0.000 0.247 177 V C 2.950 179.092 176.094 0.080 0.000 1.048 177 V CA 1.205 63.565 62.300 0.098 0.000 1.049 177 V CB -0.463 31.405 31.823 0.075 0.000 0.672 177 V HN 0.319 nan 8.190 nan 0.000 0.457 178 L N -0.613 120.622 121.223 0.020 0.000 2.046 178 L HA -0.145 4.216 4.340 0.035 0.000 0.208 178 L C 2.407 179.348 176.870 0.118 0.000 1.077 178 L CA 1.180 56.084 54.840 0.106 0.000 0.747 178 L CB -0.577 41.395 42.059 -0.146 0.000 0.896 178 L HN 0.202 nan 8.230 nan 0.000 0.432 179 V N -0.096 119.810 119.914 -0.013 0.000 2.379 179 V HA -0.246 3.895 4.120 0.035 0.000 0.245 179 V C 2.489 178.524 176.094 -0.098 0.000 1.044 179 V CA 1.776 64.051 62.300 -0.042 0.000 1.036 179 V CB -0.476 31.311 31.823 -0.061 0.000 0.664 179 V HN 0.444 nan 8.190 nan 0.000 0.453 180 K N 0.175 120.463 120.400 -0.186 0.000 2.057 180 K HA -0.170 4.171 4.320 0.035 0.000 0.206 180 K C 1.991 178.496 176.600 -0.158 0.000 1.050 180 K CA 1.412 57.563 56.287 -0.226 0.000 0.935 180 K CB -0.081 32.189 32.500 -0.384 0.000 0.715 180 K HN 0.368 nan 8.250 nan 0.000 0.439 181 E N -0.441 119.704 120.200 -0.091 0.000 2.347 181 E HA -0.061 4.310 4.350 0.035 0.000 0.196 181 E C 1.033 177.430 176.600 -0.339 0.000 1.008 181 E CA 1.066 57.368 56.400 -0.164 0.000 0.852 181 E CB 0.272 29.942 29.700 -0.049 0.000 0.783 181 E HN 0.667 nan 8.360 nan 0.000 0.505 182 G N 0.411 109.070 108.800 -0.234 0.000 2.144 182 G HA2 -0.265 3.716 3.960 0.035 0.000 0.218 182 G HA3 -0.265 3.716 3.960 0.035 0.000 0.218 182 G C 0.604 175.375 174.900 -0.215 0.000 0.988 182 G CA 0.214 45.180 45.100 -0.222 0.000 0.659 182 G HN 0.224 nan 8.290 nan 0.000 0.522 183 F N 1.054 121.006 119.950 0.003 0.000 2.149 183 F HA 0.403 4.951 4.527 0.035 0.000 0.294 183 F C 2.077 177.927 175.800 0.084 0.000 1.095 183 F CA 1.996 60.025 58.000 0.049 0.000 1.276 183 F CB -0.372 38.665 39.000 0.061 0.000 1.023 183 F HN 1.092 nan 8.300 nan 0.000 0.480 184 G N 0.060 109.009 108.800 0.249 0.000 2.716 184 G HA2 -0.030 3.951 3.960 0.035 0.000 0.686 184 G HA3 -0.030 3.951 3.960 0.035 0.000 0.686 184 G C -1.323 173.706 174.900 0.215 0.000 1.337 184 G CA -0.704 44.494 45.100 0.163 0.000 0.829 184 G HN 0.193 nan 8.290 nan 0.000 0.599 185 V N 2.623 122.621 119.914 0.139 0.000 2.357 185 V HA 0.386 4.527 4.120 0.035 0.000 0.281 185 V C 1.210 177.388 176.094 0.141 0.000 1.015 185 V CA 0.378 62.779 62.300 0.167 0.000 0.827 185 V CB 1.041 32.880 31.823 0.027 0.000 1.018 185 V HN 1.003 nan 8.190 nan 0.000 0.432 186 Q N 3.052 122.955 119.800 0.172 0.000 1.994 186 Q HA -0.005 4.356 4.340 0.035 0.000 0.198 186 Q C 0.843 176.905 176.000 0.103 0.000 0.976 186 Q CA 1.735 57.609 55.803 0.117 0.000 0.828 186 Q CB 0.430 29.236 28.738 0.112 0.000 0.894 186 Q HN 0.884 nan 8.270 nan 0.000 0.432 187 T N -3.239 111.391 114.554 0.126 0.000 2.894 187 T HA 0.748 5.119 4.350 0.035 0.000 0.309 187 T C -0.521 174.256 174.700 0.128 0.000 1.208 187 T CA -0.434 61.727 62.100 0.102 0.000 1.016 187 T CB 2.002 70.922 68.868 0.086 0.000 1.192 187 T HN 0.258 nan 8.240 nan 0.000 0.491 188 G N 0.895 109.751 108.800 0.093 0.000 2.720 188 G HA2 0.644 4.624 3.960 0.035 0.000 0.295 188 G HA3 0.644 4.624 3.960 0.035 0.000 0.295 188 G C -2.069 172.860 174.900 0.049 0.000 1.437 188 G CA -0.932 44.225 45.100 0.095 0.000 0.886 188 G HN 0.899 nan 8.290 nan 0.000 0.509 189 L N 0.804 122.050 121.223 0.038 0.000 2.422 189 L HA 0.758 5.119 4.340 0.035 0.000 0.264 189 L C -0.208 176.675 176.870 0.021 0.000 0.984 189 L CA -0.954 53.901 54.840 0.026 0.000 0.819 189 L CB 2.491 44.570 42.059 0.034 0.000 1.330 189 L HN 0.845 nan 8.230 nan 0.000 0.410 190 M N 0.677 120.284 119.600 0.012 0.000 2.572 190 M HA 0.786 5.287 4.480 0.035 0.000 0.299 190 M C -1.192 175.121 176.300 0.022 0.000 1.205 190 M CA -0.185 55.123 55.300 0.013 0.000 0.876 190 M CB 2.476 35.072 32.600 -0.006 0.000 1.728 190 M HN 0.284 nan 8.290 nan 0.000 0.458 191 T N 0.942 115.523 114.554 0.044 0.000 2.886 191 T HA 0.588 4.959 4.350 0.035 0.000 0.292 191 T C -1.210 173.544 174.700 0.089 0.000 1.012 191 T CA -0.598 61.550 62.100 0.080 0.000 0.982 191 T CB 1.800 70.771 68.868 0.173 0.000 1.018 191 T HN 0.811 nan 8.240 nan 0.000 0.451 192 T N 2.971 117.591 114.554 0.111 0.000 2.786 192 T HA 0.568 4.939 4.350 0.035 0.000 0.283 192 T C -0.577 174.240 174.700 0.196 0.000 0.992 192 T CA -0.643 61.545 62.100 0.147 0.000 0.954 192 T CB -0.108 68.887 68.868 0.212 0.000 0.934 192 T HN 0.331 nan 8.240 nan 0.000 0.440 193 I N 6.642 127.291 120.570 0.132 0.000 2.294 193 I HA 0.284 4.475 4.170 0.035 0.000 0.295 193 I C 0.664 176.841 176.117 0.099 0.000 1.098 193 I CA -0.300 61.082 61.300 0.137 0.000 1.277 193 I CB 0.086 38.099 38.000 0.021 0.000 1.434 193 I HN 0.569 nan 8.210 nan 0.000 0.498 194 H N 4.967 124.069 119.070 0.052 0.000 2.472 194 H HA 0.460 5.038 4.556 0.035 0.000 0.338 194 H C -0.339 174.978 175.328 -0.018 0.000 1.133 194 H CA -0.429 55.622 56.048 0.005 0.000 1.216 194 H CB 1.556 31.345 29.762 0.045 0.000 1.497 194 H HN 0.463 nan 8.280 nan 0.000 0.500 195 S N 3.585 119.175 115.700 -0.184 0.000 2.585 195 S HA 0.067 4.558 4.470 0.035 0.000 0.273 195 S C -0.443 174.177 174.600 0.033 0.000 1.339 195 S CA -0.526 57.563 58.200 -0.185 0.000 1.028 195 S CB 0.068 63.064 63.200 -0.340 0.000 0.906 195 S HN 0.474 nan 8.310 nan 0.000 0.528 196 Y N 0.468 120.837 120.300 0.114 0.000 2.385 196 Y HA 0.523 5.093 4.550 0.034 0.000 0.346 196 Y C 0.865 176.828 175.900 0.106 0.000 1.270 196 Y CA -0.835 57.334 58.100 0.115 0.000 1.472 196 Y CB -0.496 38.007 38.460 0.071 0.000 1.354 196 Y HN 0.654 nan 8.280 nan 0.000 0.611 197 T N -2.681 112.074 114.554 0.336 0.000 2.693 197 T HA 0.676 5.047 4.350 0.035 0.000 0.278 197 T C 0.987 175.788 174.700 0.169 0.000 0.994 197 T CA -0.593 61.642 62.100 0.224 0.000 1.033 197 T CB 1.038 70.004 68.868 0.163 0.000 1.342 197 T HN 0.878 nan 8.240 nan 0.000 0.538 198 A N 0.548 123.434 122.820 0.110 0.000 2.019 198 A HA 0.020 4.361 4.320 0.035 0.000 0.219 198 A C 2.407 180.020 177.584 0.048 0.000 1.164 198 A CA 2.325 54.404 52.037 0.070 0.000 0.644 198 A CB -1.769 17.260 19.000 0.049 0.000 0.805 198 A HN 1.154 nan 8.150 nan 0.000 0.449 199 T N -2.214 112.369 114.554 0.047 0.000 2.962 199 T HA -0.028 4.343 4.350 0.035 0.000 0.270 199 T C 1.043 175.761 174.700 0.029 0.000 1.088 199 T CA 0.822 62.940 62.100 0.030 0.000 1.127 199 T CB -0.278 68.602 68.868 0.020 0.000 0.883 199 T HN 0.612 nan 8.240 nan 0.000 0.493 200 Q N 0.566 120.391 119.800 0.042 0.000 2.272 200 Q HA 0.544 4.904 4.340 0.035 0.000 0.192 200 Q C -0.804 175.189 176.000 -0.012 0.000 1.059 200 Q CA -0.579 55.238 55.803 0.024 0.000 1.084 200 Q CB 0.527 29.293 28.738 0.046 0.000 1.139 200 Q HN 0.108 nan 8.270 nan 0.000 0.593 201 K N -0.325 120.055 120.400 -0.034 0.000 2.318 201 K HA 0.192 4.533 4.320 0.035 0.000 0.249 201 K C 0.524 177.069 176.600 -0.091 0.000 0.942 201 K CA -0.235 56.022 56.287 -0.050 0.000 0.808 201 K CB 1.616 34.098 32.500 -0.030 0.000 1.189 201 K HN 0.696 nan 8.250 nan 0.000 0.428 202 T N -2.092 112.407 114.554 -0.090 0.000 2.770 202 T HA 0.001 4.372 4.350 0.035 0.000 0.263 202 T C 0.922 175.576 174.700 -0.078 0.000 1.039 202 T CA 0.950 62.985 62.100 -0.109 0.000 1.142 202 T CB -0.309 68.510 68.868 -0.082 0.000 0.868 202 T HN 0.317 nan 8.240 nan 0.000 0.435 203 V N -1.126 118.757 119.914 -0.053 0.000 3.001 203 V HA 0.541 4.682 4.120 0.035 0.000 0.314 203 V C -1.279 174.795 176.094 -0.034 0.000 1.099 203 V CA -1.582 60.694 62.300 -0.039 0.000 0.989 203 V CB 1.670 33.474 31.823 -0.032 0.000 1.040 203 V HN 0.063 nan 8.190 nan 0.000 0.434 204 D N 2.559 122.942 120.400 -0.028 0.000 2.662 204 D HA 0.379 5.040 4.640 0.035 0.000 0.237 204 D C 0.470 176.749 176.300 -0.035 0.000 1.154 204 D CA 1.609 55.592 54.000 -0.028 0.000 0.861 204 D CB 0.779 41.562 40.800 -0.029 0.000 1.146 204 D HN 1.084 nan 8.370 nan 0.000 0.518 205 G N 0.565 109.345 108.800 -0.034 0.000 3.211 205 G HA2 0.518 4.499 3.960 0.035 0.000 0.262 205 G HA3 0.518 4.499 3.960 0.035 0.000 0.262 205 G C -0.712 174.161 174.900 -0.046 0.000 1.352 205 G CA -0.597 44.481 45.100 -0.037 0.000 1.004 205 G HN 0.306 nan 8.290 nan 0.000 0.559 206 V N 0.575 120.465 119.914 -0.040 0.000 2.530 206 V HA 0.550 4.691 4.120 0.035 0.000 0.282 206 V C 0.470 176.553 176.094 -0.017 0.000 1.048 206 V CA 0.081 62.353 62.300 -0.046 0.000 0.997 206 V CB 1.050 32.851 31.823 -0.037 0.000 0.987 206 V HN 0.701 nan 8.190 nan 0.000 0.477 207 S N 3.199 118.894 115.700 -0.009 0.000 2.777 207 S HA 0.188 4.679 4.470 0.035 0.000 0.140 207 S C 0.503 175.186 174.600 0.138 0.000 1.233 207 S CA -0.405 57.828 58.200 0.055 0.000 1.157 207 S CB 0.812 64.053 63.200 0.067 0.000 1.600 207 S HN 0.395 nan 8.310 nan 0.000 0.432 208 V N 3.704 123.693 119.914 0.125 0.000 2.469 208 V HA -0.157 3.984 4.120 0.035 0.000 0.251 208 V C 2.324 178.604 176.094 0.309 0.000 1.064 208 V CA 1.892 64.335 62.300 0.238 0.000 1.066 208 V CB -0.333 31.576 31.823 0.144 0.000 0.667 208 V HN 0.647 nan 8.190 nan 0.000 0.461 209 K N -0.719 119.785 120.400 0.174 0.000 2.305 209 K HA 0.006 4.347 4.320 0.035 0.000 0.199 209 K C 0.530 177.180 176.600 0.083 0.000 1.047 209 K CA 0.649 56.996 56.287 0.100 0.000 0.976 209 K CB 0.235 32.768 32.500 0.054 0.000 0.765 209 K HN 0.295 nan 8.250 nan 0.000 0.474 210 D N -0.893 119.600 120.400 0.153 0.000 2.472 210 D HA 0.022 4.683 4.640 0.035 0.000 0.248 210 D C 0.046 176.496 176.300 0.251 0.000 1.271 210 D CA -0.385 53.689 54.000 0.122 0.000 0.888 210 D CB 0.169 41.006 40.800 0.062 0.000 1.337 210 D HN -0.093 nan 8.370 nan 0.000 0.526 211 W N 2.334 123.630 121.300 -0.006 0.000 2.304 211 W HA -0.121 4.560 4.660 0.035 0.000 0.315 211 W C 2.126 178.646 176.519 0.001 0.000 1.233 211 W CA 0.729 58.073 57.345 -0.002 0.000 1.261 211 W CB -0.606 28.854 29.460 -0.001 0.000 1.150 211 W HN 0.392 nan 8.180 nan 0.000 0.494 212 R N -0.790 119.852 120.500 0.237 0.000 2.120 212 R HA -0.056 4.305 4.340 0.035 0.000 0.234 212 R C 2.329 178.689 176.300 0.101 0.000 1.123 212 R CA 1.311 57.495 56.100 0.140 0.000 0.975 212 R CB -1.160 29.197 30.300 0.096 0.000 0.866 212 R HN 0.247 nan 8.270 nan 0.000 0.446 213 G N -0.031 108.826 108.800 0.096 0.000 2.776 213 G HA2 -0.108 3.873 3.960 0.035 0.000 0.209 213 G HA3 -0.108 3.873 3.960 0.035 0.000 0.209 213 G C 1.168 176.102 174.900 0.057 0.000 1.145 213 G CA 0.572 45.712 45.100 0.067 0.000 0.791 213 G HN 0.433 nan 8.290 nan 0.000 0.530 214 G N -0.170 108.669 108.800 0.064 0.000 2.887 214 G HA2 0.101 4.082 3.960 0.035 0.000 0.211 214 G HA3 0.101 4.082 3.960 0.035 0.000 0.211 214 G C 0.906 175.813 174.900 0.012 0.000 1.152 214 G CA -0.507 44.611 45.100 0.030 0.000 0.769 214 G HN 0.151 nan 8.290 nan 0.000 0.541 215 R N 0.875 121.392 120.500 0.028 0.000 2.594 215 R HA 0.402 4.763 4.340 0.035 0.000 0.272 215 R C 0.501 176.804 176.300 0.006 0.000 1.074 215 R CA -0.294 55.816 56.100 0.018 0.000 1.105 215 R CB 0.295 30.618 30.300 0.037 0.000 1.008 215 R HN 0.103 nan 8.270 nan 0.000 0.472 216 A N 1.994 124.809 122.820 -0.008 0.000 2.581 216 A HA 0.061 4.402 4.320 0.035 0.000 0.257 216 A C 1.462 179.030 177.584 -0.027 0.000 1.022 216 A CA 0.874 52.895 52.037 -0.028 0.000 0.812 216 A CB -0.199 18.787 19.000 -0.023 0.000 0.918 216 A HN 0.858 nan 8.150 nan 0.000 0.516 217 A N 3.473 126.245 122.820 -0.079 0.000 1.877 217 A HA 0.166 4.507 4.320 0.035 0.000 0.216 217 A C 2.139 179.685 177.584 -0.064 0.000 1.186 217 A CA 1.893 53.873 52.037 -0.095 0.000 0.620 217 A CB -0.586 18.256 19.000 -0.263 0.000 0.822 217 A HN 1.879 nan 8.150 nan 0.000 0.443 218 A N -0.528 122.197 122.820 -0.158 0.000 2.302 218 A HA 0.391 4.732 4.320 0.035 0.000 0.219 218 A C 1.171 178.789 177.584 0.056 0.000 1.243 218 A CA 0.992 53.029 52.037 0.000 0.000 0.856 218 A CB -0.508 18.458 19.000 -0.058 0.000 0.893 218 A HN 1.116 nan 8.150 nan 0.000 0.491 219 V N -4.215 115.720 119.914 0.036 0.000 3.329 219 V HA 0.376 4.517 4.120 0.035 0.000 0.317 219 V C -0.522 175.600 176.094 0.047 0.000 1.495 219 V CA -0.733 61.590 62.300 0.039 0.000 1.105 219 V CB -0.707 31.127 31.823 0.018 0.000 0.985 219 V HN 0.306 nan 8.190 nan 0.000 0.475 220 N N 0.675 119.414 118.700 0.065 0.000 2.242 220 N HA 0.626 5.387 4.740 0.035 0.000 0.292 220 N C -1.330 174.240 175.510 0.100 0.000 1.125 220 N CA -0.422 52.671 53.050 0.072 0.000 0.783 220 N CB 3.030 41.557 38.487 0.066 0.000 1.558 220 N HN 0.156 nan 8.380 nan 0.000 0.472 221 I N 2.284 122.912 120.570 0.096 0.000 2.297 221 I HA 0.341 4.532 4.170 0.035 0.000 0.291 221 I C -0.125 176.096 176.117 0.174 0.000 1.033 221 I CA -0.263 61.112 61.300 0.124 0.000 1.253 221 I CB 0.576 38.611 38.000 0.058 0.000 1.396 221 I HN 0.259 nan 8.210 nan 0.000 0.476 222 I N 9.038 129.732 120.570 0.207 0.000 2.382 222 I HA 0.327 4.518 4.170 0.035 0.000 0.285 222 I C -2.318 173.903 176.117 0.174 0.000 1.007 222 I CA -2.037 59.368 61.300 0.175 0.000 1.142 222 I CB 1.418 39.492 38.000 0.123 0.000 1.289 222 I HN 0.224 nan 8.210 nan 0.000 0.453 223 P HA 0.116 nan 4.420 nan 0.000 0.269 223 P C -0.617 176.608 177.300 -0.125 0.000 1.215 223 P CA -0.104 62.937 63.100 -0.098 0.000 0.780 223 P CB 0.858 32.533 31.700 -0.043 0.000 0.898 224 S N 0.253 115.812 115.700 -0.235 0.000 2.542 224 S HA 0.468 4.959 4.470 0.035 0.000 0.276 224 S C -0.740 173.755 174.600 -0.175 0.000 1.148 224 S CA -0.615 57.493 58.200 -0.153 0.000 0.886 224 S CB 0.409 63.545 63.200 -0.108 0.000 1.109 224 S HN 0.496 nan 8.310 nan 0.000 0.458 225 T N 1.232 115.710 114.554 -0.127 0.000 2.860 225 T HA 0.650 5.021 4.350 0.035 0.000 0.299 225 T C 0.233 174.873 174.700 -0.100 0.000 1.045 225 T CA -0.317 61.716 62.100 -0.111 0.000 1.071 225 T CB 1.312 70.129 68.868 -0.085 0.000 0.985 225 T HN 0.836 nan 8.240 nan 0.000 0.537 226 T N -0.866 113.637 114.554 -0.084 0.000 2.942 226 T HA 0.570 4.941 4.350 0.035 0.000 0.327 226 T C 0.839 175.509 174.700 -0.050 0.000 1.360 226 T CA -0.117 61.940 62.100 -0.071 0.000 1.055 226 T CB 1.166 69.988 68.868 -0.077 0.000 1.261 226 T HN 0.886 nan 8.240 nan 0.000 0.485 227 G N 1.109 109.885 108.800 -0.039 0.000 2.986 227 G HA2 0.405 4.386 3.960 0.035 0.000 0.213 227 G HA3 0.405 4.386 3.960 0.035 0.000 0.213 227 G C 1.634 176.521 174.900 -0.021 0.000 1.156 227 G CA 0.794 45.878 45.100 -0.027 0.000 0.763 227 G HN 1.071 nan 8.290 nan 0.000 0.547 228 A N 1.598 124.404 122.820 -0.024 0.000 1.915 228 A HA -0.031 4.310 4.320 0.035 0.000 0.220 228 A C 2.745 180.315 177.584 -0.023 0.000 1.198 228 A CA 2.684 54.709 52.037 -0.020 0.000 0.647 228 A CB -0.838 18.150 19.000 -0.020 0.000 0.825 228 A HN 0.857 nan 8.150 nan 0.000 0.456 229 A N -1.237 121.568 122.820 -0.025 0.000 1.968 229 A HA -0.073 4.268 4.320 0.035 0.000 0.217 229 A C 2.117 179.691 177.584 -0.017 0.000 1.169 229 A CA 1.838 53.860 52.037 -0.025 0.000 0.638 229 A CB -0.346 18.640 19.000 -0.023 0.000 0.812 229 A HN 0.581 nan 8.150 nan 0.000 0.446 230 K N -0.279 120.113 120.400 -0.014 0.000 2.103 230 K HA 0.050 4.391 4.320 0.035 0.000 0.204 230 K C 2.027 178.624 176.600 -0.004 0.000 1.052 230 K CA 0.892 57.174 56.287 -0.008 0.000 0.945 230 K CB -0.260 32.235 32.500 -0.008 0.000 0.722 230 K HN 0.344 nan 8.250 nan 0.000 0.443 231 A N 0.691 123.508 122.820 -0.005 0.000 2.131 231 A HA -0.095 4.245 4.320 0.035 0.000 0.220 231 A C 2.010 179.595 177.584 0.001 0.000 1.158 231 A CA 1.229 53.266 52.037 0.001 0.000 0.665 231 A CB -0.441 18.561 19.000 0.003 0.000 0.795 231 A HN 0.171 nan 8.150 nan 0.000 0.460 232 V N -0.441 119.470 119.914 -0.005 0.000 2.626 232 V HA -0.140 4.001 4.120 0.035 0.000 0.252 232 V C 2.584 178.681 176.094 0.004 0.000 1.067 232 V CA 1.694 63.992 62.300 -0.004 0.000 1.081 232 V CB -1.008 30.805 31.823 -0.016 0.000 0.686 232 V HN 0.619 nan 8.190 nan 0.000 0.468 233 G N -1.319 107.484 108.800 0.004 0.000 2.776 233 G HA2 -0.162 3.819 3.960 0.035 0.000 0.209 233 G HA3 -0.162 3.819 3.960 0.035 0.000 0.209 233 G C 1.394 176.302 174.900 0.012 0.000 1.145 233 G CA 0.335 45.440 45.100 0.009 0.000 0.791 233 G HN 0.475 nan 8.290 nan 0.000 0.530 234 M N -0.160 119.447 119.600 0.011 0.000 2.382 234 M HA 0.278 4.779 4.480 0.035 0.000 0.247 234 M C 1.400 177.708 176.300 0.014 0.000 1.104 234 M CA 0.363 55.671 55.300 0.012 0.000 1.030 234 M CB 0.630 33.236 32.600 0.010 0.000 1.424 234 M HN 0.055 nan 8.290 nan 0.000 0.486 235 V N -0.253 119.671 119.914 0.015 0.000 3.307 235 V HA 0.196 4.337 4.120 0.035 0.000 0.244 235 V C 0.811 176.925 176.094 0.034 0.000 1.196 235 V CA 0.583 62.894 62.300 0.018 0.000 1.132 235 V CB 1.012 32.841 31.823 0.010 0.000 0.875 235 V HN 0.253 nan 8.190 nan 0.000 0.468 236 I N 1.178 121.770 120.570 0.036 0.000 2.778 236 I HA 0.245 4.436 4.170 0.035 0.000 0.285 236 I C -1.825 174.311 176.117 0.031 0.000 1.236 236 I CA -1.529 59.801 61.300 0.050 0.000 1.089 236 I CB 1.354 39.391 38.000 0.062 0.000 1.601 236 I HN 0.107 nan 8.210 nan 0.000 0.573 237 P HA -0.324 nan 4.420 nan 0.000 0.226 237 P C 1.735 179.046 177.300 0.018 0.000 1.154 237 P CA 1.917 65.030 63.100 0.022 0.000 0.901 237 P CB 0.074 31.788 31.700 0.023 0.000 0.788 238 S N -2.131 113.580 115.700 0.018 0.000 2.537 238 S HA -0.116 4.375 4.470 0.035 0.000 0.240 238 S C 1.557 176.166 174.600 0.016 0.000 0.981 238 S CA 1.585 59.794 58.200 0.015 0.000 0.948 238 S CB -1.617 61.590 63.200 0.011 0.000 0.759 238 S HN 0.357 nan 8.310 nan 0.000 0.531 239 T N -2.355 112.208 114.554 0.015 0.000 3.069 239 T HA 0.242 4.613 4.350 0.035 0.000 0.252 239 T C 0.453 175.161 174.700 0.013 0.000 1.053 239 T CA -0.441 61.667 62.100 0.013 0.000 0.964 239 T CB -0.387 68.483 68.868 0.004 0.000 1.005 239 T HN 0.421 nan 8.240 nan 0.000 0.532 240 Q N 0.984 120.792 119.800 0.014 0.000 2.269 240 Q HA 0.338 4.699 4.340 0.035 0.000 0.300 240 Q C 1.431 177.439 176.000 0.014 0.000 1.070 240 Q CA 1.378 57.189 55.803 0.013 0.000 0.957 240 Q CB -0.264 28.482 28.738 0.013 0.000 1.131 240 Q HN 0.673 nan 8.270 nan 0.000 0.377 241 G N 3.387 112.194 108.800 0.012 0.000 2.189 241 G HA2 -0.344 3.637 3.960 0.035 0.000 0.267 241 G HA3 -0.344 3.637 3.960 0.035 0.000 0.267 241 G C 0.554 175.465 174.900 0.018 0.000 0.975 241 G CA 0.761 45.869 45.100 0.013 0.000 0.644 241 G HN 0.686 nan 8.290 nan 0.000 0.537 242 K N -1.295 119.117 120.400 0.020 0.000 2.354 242 K HA 0.445 4.786 4.320 0.035 0.000 0.194 242 K C 0.192 176.809 176.600 0.028 0.000 1.038 242 K CA 0.168 56.472 56.287 0.029 0.000 1.052 242 K CB 0.621 33.141 32.500 0.035 0.000 0.861 242 K HN 0.278 nan 8.250 nan 0.000 0.535 243 L N -0.529 120.703 121.223 0.015 0.000 2.350 243 L HA 0.527 4.888 4.340 0.035 0.000 0.260 243 L C -0.133 176.739 176.870 0.003 0.000 1.015 243 L CA -0.369 54.476 54.840 0.009 0.000 0.821 243 L CB 2.087 44.143 42.059 -0.005 0.000 1.370 243 L HN -0.143 nan 8.230 nan 0.000 0.416 244 T N -0.708 113.845 114.554 -0.001 0.000 2.648 244 T HA 0.748 5.119 4.350 0.035 0.000 0.300 244 T C -1.286 173.408 174.700 -0.011 0.000 1.751 244 T CA 0.072 62.167 62.100 -0.008 0.000 0.959 244 T CB 1.233 70.097 68.868 -0.007 0.000 1.888 244 T HN 1.169 nan 8.240 nan 0.000 0.480 245 G N 0.560 109.346 108.800 -0.022 0.000 2.320 245 G HA2 0.548 4.529 3.960 0.035 0.000 0.296 245 G HA3 0.548 4.529 3.960 0.035 0.000 0.296 245 G C -1.335 173.529 174.900 -0.059 0.000 1.306 245 G CA -0.058 45.026 45.100 -0.028 0.000 0.836 245 G HN 1.071 nan 8.290 nan 0.000 0.517 246 M N -1.204 118.345 119.600 -0.085 0.000 2.775 246 M HA 0.916 5.417 4.480 0.035 0.000 0.296 246 M C -0.451 175.734 176.300 -0.192 0.000 1.248 246 M CA -0.955 54.245 55.300 -0.167 0.000 0.800 246 M CB 2.014 34.461 32.600 -0.254 0.000 1.765 246 M HN 0.950 nan 8.290 nan 0.000 0.472 247 S N -0.448 115.078 115.700 -0.291 0.000 2.570 247 S HA 0.830 5.321 4.470 0.035 0.000 0.286 247 S C -2.010 172.358 174.600 -0.386 0.000 1.099 247 S CA -0.567 57.506 58.200 -0.213 0.000 0.913 247 S CB 1.389 64.513 63.200 -0.127 0.000 1.085 247 S HN 0.551 nan 8.310 nan 0.000 0.480 248 F N 3.028 123.005 119.950 0.045 0.000 2.577 248 F HA 0.504 5.052 4.527 0.035 0.000 0.344 248 F C 0.343 176.189 175.800 0.077 0.000 1.145 248 F CA -0.775 57.254 58.000 0.049 0.000 0.996 248 F CB 1.362 40.386 39.000 0.039 0.000 1.248 248 F HN 0.350 nan 8.300 nan 0.000 0.447 249 R N 2.899 123.540 120.500 0.234 0.000 2.347 249 R HA 0.543 4.903 4.340 0.035 0.000 0.304 249 R C -0.302 176.129 176.300 0.218 0.000 1.072 249 R CA -0.285 55.945 56.100 0.216 0.000 0.980 249 R CB 0.948 31.353 30.300 0.174 0.000 0.986 249 R HN 0.499 nan 8.270 nan 0.000 0.448 250 V N 0.695 120.722 119.914 0.189 0.000 3.113 250 V HA 0.598 4.739 4.120 0.035 0.000 0.316 250 V C -2.393 173.809 176.094 0.179 0.000 1.125 250 V CA -2.774 59.619 62.300 0.156 0.000 1.026 250 V CB 2.309 34.190 31.823 0.096 0.000 1.080 250 V HN 0.427 nan 8.190 nan 0.000 0.444 251 P HA 0.220 nan 4.420 nan 0.000 0.235 251 P C -0.452 176.898 177.300 0.082 0.000 1.720 251 P CA 0.541 63.804 63.100 0.271 0.000 1.003 251 P CB -0.804 31.017 31.700 0.203 0.000 1.968 252 T N -2.463 111.930 114.554 -0.269 0.000 2.916 252 T HA 0.380 4.751 4.350 0.035 0.000 0.298 252 T C -2.383 171.799 174.700 -0.863 0.000 1.031 252 T CA -2.350 59.533 62.100 -0.360 0.000 0.993 252 T CB 2.426 71.180 68.868 -0.190 0.000 1.045 252 T HN -0.156 nan 8.240 nan 0.000 0.454 253 P HA 0.162 nan 4.420 nan 0.000 0.233 253 P C -0.243 176.868 177.300 -0.316 0.000 1.167 253 P CA 0.842 63.643 63.100 -0.498 0.000 0.770 253 P CB 0.130 31.768 31.700 -0.102 0.000 0.837 254 D N -1.996 118.237 120.400 -0.279 0.000 2.722 254 D HA 0.351 5.012 4.640 0.035 0.000 0.231 254 D C -1.659 174.539 176.300 -0.170 0.000 1.218 254 D CA -0.309 53.576 54.000 -0.193 0.000 0.753 254 D CB 1.264 41.981 40.800 -0.137 0.000 1.471 254 D HN -0.241 nan 8.370 nan 0.000 0.455 255 V N 0.859 120.661 119.914 -0.187 0.000 3.256 255 V HA 0.131 4.272 4.120 0.035 0.000 0.469 255 V C -0.541 175.383 176.094 -0.284 0.000 0.682 255 V CA 0.033 62.230 62.300 -0.173 0.000 2.010 255 V CB -0.652 31.169 31.823 -0.004 0.000 2.471 255 V HN 0.696 nan 8.190 nan 0.000 0.498 256 S N 1.901 117.287 115.700 -0.523 0.000 2.697 256 S HA 0.926 5.417 4.470 0.035 0.000 0.289 256 S C -0.759 173.582 174.600 -0.433 0.000 1.149 256 S CA -0.288 57.571 58.200 -0.569 0.000 0.850 256 S CB 2.540 65.180 63.200 -0.933 0.000 1.151 256 S HN 1.700 nan 8.310 nan 0.000 0.491 257 V N 1.416 121.164 119.914 -0.277 0.000 2.808 257 V HA 0.634 4.775 4.120 0.035 0.000 0.308 257 V C -1.356 174.682 176.094 -0.095 0.000 1.099 257 V CA -0.465 61.618 62.300 -0.361 0.000 0.920 257 V CB 1.860 33.030 31.823 -1.088 0.000 1.014 257 V HN 0.690 nan 8.190 nan 0.000 0.425 258 V N 5.121 125.012 119.914 -0.040 0.000 2.439 258 V HA 0.467 4.608 4.120 0.035 0.000 0.282 258 V C -0.423 175.621 176.094 -0.083 0.000 1.039 258 V CA -0.235 62.052 62.300 -0.021 0.000 0.913 258 V CB 1.749 33.548 31.823 -0.039 0.000 0.983 258 V HN 0.956 nan 8.190 nan 0.000 0.460 259 D N 4.624 125.000 120.400 -0.040 0.000 2.462 259 D HA 0.310 4.971 4.640 0.035 0.000 0.249 259 D C -0.865 175.440 176.300 0.008 0.000 1.117 259 D CA -0.400 53.584 54.000 -0.027 0.000 0.900 259 D CB 1.196 41.986 40.800 -0.017 0.000 1.039 259 D HN 0.335 nan 8.370 nan 0.000 0.516 260 L N 3.257 124.490 121.223 0.016 0.000 2.275 260 L HA 0.560 4.921 4.340 0.035 0.000 0.288 260 L C -0.596 176.331 176.870 0.096 0.000 1.046 260 L CA 0.075 54.936 54.840 0.035 0.000 0.805 260 L CB 1.522 43.575 42.059 -0.009 0.000 1.193 260 L HN 0.203 nan 8.230 nan 0.000 0.426 261 T N 6.373 120.962 114.554 0.058 0.000 2.823 261 T HA 0.743 5.114 4.350 0.035 0.000 0.279 261 T C -0.837 173.877 174.700 0.023 0.000 0.998 261 T CA -0.104 61.967 62.100 -0.049 0.000 0.994 261 T CB 0.841 69.602 68.868 -0.177 0.000 0.960 261 T HN 0.503 nan 8.240 nan 0.000 0.448 262 F N -0.777 118.973 119.950 -0.334 0.000 2.741 262 F HA 0.700 5.248 4.527 0.035 0.000 0.311 262 F C -0.880 174.799 175.800 -0.201 0.000 1.149 262 F CA -1.324 56.546 58.000 -0.216 0.000 0.930 262 F CB 0.699 39.651 39.000 -0.079 0.000 1.312 262 F HN 0.484 nan 8.300 nan 0.000 0.450 263 T N 0.866 115.335 114.554 -0.141 0.000 2.770 263 T HA 0.829 5.200 4.350 0.035 0.000 0.283 263 T C 0.045 174.797 174.700 0.087 0.000 0.988 263 T CA -0.218 61.799 62.100 -0.137 0.000 0.957 263 T CB 1.015 69.909 68.868 0.044 0.000 0.930 263 T HN 1.165 nan 8.240 nan 0.000 0.443 264 A N 2.519 125.382 122.820 0.071 0.000 2.366 264 A HA 0.662 5.003 4.320 0.035 0.000 0.250 264 A C 1.635 179.358 177.584 0.232 0.000 1.099 264 A CA -0.166 52.068 52.037 0.328 0.000 0.794 264 A CB -0.403 18.827 19.000 0.383 0.000 1.056 264 A HN 1.355 nan 8.150 nan 0.000 0.499 265 A N 0.147 123.105 122.820 0.230 0.000 2.218 265 A HA 0.331 4.672 4.320 0.035 0.000 0.209 265 A C 0.963 178.621 177.584 0.123 0.000 1.168 265 A CA 0.974 53.100 52.037 0.148 0.000 0.804 265 A CB -0.254 18.819 19.000 0.121 0.000 0.834 265 A HN 0.922 nan 8.150 nan 0.000 0.482 266 R N -1.407 119.186 120.500 0.155 0.000 2.752 266 R HA 0.450 4.811 4.340 0.035 0.000 0.271 266 R C -2.145 174.254 176.300 0.165 0.000 1.026 266 R CA -0.865 55.310 56.100 0.125 0.000 0.901 266 R CB 0.208 30.562 30.300 0.090 0.000 1.243 266 R HN -0.085 nan 8.270 nan 0.000 0.463 267 D N 1.456 121.935 120.400 0.131 0.000 2.417 267 D HA 0.272 4.933 4.640 0.035 0.000 0.250 267 D C -0.180 176.235 176.300 0.191 0.000 1.166 267 D CA 1.000 55.091 54.000 0.151 0.000 0.881 267 D CB 1.286 42.146 40.800 0.100 0.000 1.164 267 D HN 0.655 nan 8.370 nan 0.000 0.467 268 T N -1.473 113.239 114.554 0.263 0.000 2.584 268 T HA 0.775 5.146 4.350 0.035 0.000 0.273 268 T C -0.573 174.267 174.700 0.234 0.000 0.978 268 T CA -0.797 61.442 62.100 0.232 0.000 1.159 268 T CB 1.081 70.090 68.868 0.236 0.000 1.556 268 T HN 0.344 nan 8.240 nan 0.000 0.472 269 S N -1.091 114.631 115.700 0.037 0.000 2.588 269 S HA 0.581 5.072 4.470 0.035 0.000 0.269 269 S C 0.253 174.654 174.600 -0.332 0.000 1.157 269 S CA -0.718 57.509 58.200 0.045 0.000 0.824 269 S CB 1.385 64.632 63.200 0.077 0.000 1.126 269 S HN 0.672 nan 8.310 nan 0.000 0.464 270 I N 1.295 121.760 120.570 -0.174 0.000 2.614 270 I HA -0.008 4.183 4.170 0.035 0.000 0.258 270 I C 2.195 178.223 176.117 -0.149 0.000 1.189 270 I CA 1.568 62.709 61.300 -0.264 0.000 1.462 270 I CB -0.625 37.395 38.000 0.032 0.000 1.092 270 I HN 0.772 nan 8.210 nan 0.000 0.442 271 Q N 0.066 119.831 119.800 -0.059 0.000 2.079 271 Q HA -0.210 4.151 4.340 0.035 0.000 0.200 271 Q C 2.202 178.179 176.000 -0.037 0.000 0.974 271 Q CA 1.856 57.647 55.803 -0.020 0.000 0.840 271 Q CB -0.352 28.396 28.738 0.017 0.000 0.898 271 Q HN 0.593 nan 8.270 nan 0.000 0.430 272 E N 0.217 120.394 120.200 -0.039 0.000 2.072 272 E HA -0.169 4.202 4.350 0.035 0.000 0.191 272 E C 1.761 178.336 176.600 -0.042 0.000 0.985 272 E CA 0.849 57.273 56.400 0.040 0.000 0.801 272 E CB -0.056 29.739 29.700 0.158 0.000 0.750 272 E HN 0.352 nan 8.360 nan 0.000 0.452 273 I N 1.002 121.361 120.570 -0.352 0.000 2.226 273 I HA -0.247 3.944 4.170 0.035 0.000 0.245 273 I C 2.253 178.140 176.117 -0.383 0.000 1.100 273 I CA 1.505 62.411 61.300 -0.657 0.000 1.374 273 I CB -0.286 37.256 38.000 -0.762 0.000 1.057 273 I HN 0.201 nan 8.210 nan 0.000 0.413 274 D N 0.910 121.184 120.400 -0.210 0.000 2.104 274 D HA -0.213 4.448 4.640 0.035 0.000 0.194 274 D C 2.185 178.429 176.300 -0.094 0.000 0.994 274 D CA 1.684 55.646 54.000 -0.063 0.000 0.830 274 D CB 0.063 40.905 40.800 0.069 0.000 0.959 274 D HN 0.312 nan 8.370 nan 0.000 0.452 275 A N 0.562 123.344 122.820 -0.064 0.000 1.865 275 A HA -0.029 4.312 4.320 0.035 0.000 0.217 275 A C 2.423 179.977 177.584 -0.049 0.000 1.191 275 A CA 2.508 54.519 52.037 -0.044 0.000 0.623 275 A CB -1.331 17.673 19.000 0.008 0.000 0.826 275 A HN 0.348 nan 8.150 nan 0.000 0.444 276 A N -0.175 122.646 122.820 0.002 0.000 1.892 276 A HA -0.130 4.211 4.320 0.035 0.000 0.218 276 A C 2.205 179.753 177.584 -0.060 0.000 1.188 276 A CA 1.718 53.792 52.037 0.061 0.000 0.631 276 A CB -0.760 18.419 19.000 0.299 0.000 0.822 276 A HN 0.504 nan 8.150 nan 0.000 0.447 277 L N -0.946 120.151 121.223 -0.210 0.000 2.046 277 L HA -0.225 4.136 4.340 0.035 0.000 0.208 277 L C 2.626 179.366 176.870 -0.217 0.000 1.077 277 L CA 1.888 56.551 54.840 -0.295 0.000 0.747 277 L CB -0.551 41.104 42.059 -0.673 0.000 0.896 277 L HN 0.372 nan 8.230 nan 0.000 0.432 278 K N -0.156 120.081 120.400 -0.272 0.000 2.057 278 K HA -0.212 4.129 4.320 0.035 0.000 0.207 278 K C 2.284 178.782 176.600 -0.171 0.000 1.049 278 K CA 1.337 57.364 56.287 -0.433 0.000 0.931 278 K CB -0.173 31.962 32.500 -0.609 0.000 0.714 278 K HN 0.166 nan 8.250 nan 0.000 0.440 279 R N 0.766 121.203 120.500 -0.106 0.000 2.070 279 R HA -0.137 4.224 4.340 0.035 0.000 0.233 279 R C 2.257 178.525 176.300 -0.055 0.000 1.137 279 R CA 1.534 57.615 56.100 -0.031 0.000 0.945 279 R CB -0.275 30.034 30.300 0.015 0.000 0.845 279 R HN 0.203 nan 8.270 nan 0.000 0.430 280 A N -0.164 122.574 122.820 -0.136 0.000 1.933 280 A HA -0.187 4.154 4.320 0.035 0.000 0.218 280 A C 2.158 179.535 177.584 -0.346 0.000 1.175 280 A CA 1.914 53.683 52.037 -0.447 0.000 0.628 280 A CB -0.832 17.839 19.000 -0.549 0.000 0.814 280 A HN 0.493 nan 8.150 nan 0.000 0.444 281 S N -0.266 115.351 115.700 -0.140 0.000 2.370 281 S HA -0.189 4.302 4.470 0.035 0.000 0.226 281 S C 1.826 176.443 174.600 0.028 0.000 1.033 281 S CA 1.849 60.048 58.200 -0.002 0.000 1.011 281 S CB -0.300 63.013 63.200 0.188 0.000 0.852 281 S HN 0.638 nan 8.310 nan 0.000 0.457 282 K N 0.375 120.800 120.400 0.042 0.000 2.459 282 K HA 0.066 4.407 4.320 0.035 0.000 0.193 282 K C 1.523 178.143 176.600 0.033 0.000 1.030 282 K CA 1.020 57.343 56.287 0.061 0.000 1.026 282 K CB 0.271 32.825 32.500 0.089 0.000 0.809 282 K HN 0.667 nan 8.250 nan 0.000 0.504 283 T N -2.050 112.499 114.554 -0.008 0.000 2.233 283 T HA -0.042 4.329 4.350 0.035 0.000 0.172 283 T C 1.590 176.321 174.700 0.052 0.000 0.740 283 T CA -0.273 61.854 62.100 0.046 0.000 1.172 283 T CB -0.819 68.128 68.868 0.133 0.000 2.941 283 T HN 0.152 nan 8.240 nan 0.000 0.398 284 Y N 0.904 121.241 120.300 0.061 0.000 2.574 284 Y HA 0.402 4.973 4.550 0.035 0.000 0.294 284 Y C 1.875 177.821 175.900 0.076 0.000 1.142 284 Y CA 0.272 58.415 58.100 0.072 0.000 1.314 284 Y CB -0.676 37.833 38.460 0.081 0.000 0.991 284 Y HN 0.075 nan 8.280 nan 0.000 0.555 285 M N 0.755 120.164 119.600 -0.320 0.000 2.333 285 M HA 0.165 4.666 4.480 0.035 0.000 0.257 285 M C 0.399 176.650 176.300 -0.081 0.000 1.078 285 M CA -0.273 54.912 55.300 -0.192 0.000 1.005 285 M CB -0.346 32.069 32.600 -0.309 0.000 1.444 285 M HN 0.152 nan 8.290 nan 0.000 0.496 286 K N 0.769 121.138 120.400 -0.052 0.000 2.524 286 K HA 0.147 4.488 4.320 0.035 0.000 0.279 286 K C 1.235 177.833 176.600 -0.003 0.000 0.993 286 K CA 1.402 57.684 56.287 -0.008 0.000 1.030 286 K CB 0.310 32.818 32.500 0.012 0.000 0.891 286 K HN 0.469 nan 8.250 nan 0.000 0.488 287 G N 3.581 112.382 108.800 0.001 0.000 2.336 287 G HA2 -0.252 3.729 3.960 0.035 0.000 0.233 287 G HA3 -0.252 3.729 3.960 0.035 0.000 0.233 287 G C 0.659 175.552 174.900 -0.013 0.000 1.053 287 G CA 0.276 45.371 45.100 -0.009 0.000 0.625 287 G HN 0.537 nan 8.290 nan 0.000 0.511 288 I N -0.285 120.275 120.570 -0.016 0.000 3.039 288 I HA 0.432 4.623 4.170 0.035 0.000 0.270 288 I C 0.876 176.998 176.117 0.009 0.000 1.150 288 I CA 0.506 61.795 61.300 -0.018 0.000 1.448 288 I CB -0.373 37.603 38.000 -0.040 0.000 1.197 288 I HN 0.283 nan 8.210 nan 0.000 0.450 289 L N 1.080 122.309 121.223 0.009 0.000 2.333 289 L HA 0.779 5.140 4.340 0.035 0.000 0.280 289 L C -0.158 176.765 176.870 0.089 0.000 1.004 289 L CA -0.013 54.852 54.840 0.042 0.000 0.820 289 L CB 1.465 43.524 42.059 0.000 0.000 1.247 289 L HN 0.091 nan 8.230 nan 0.000 0.416 290 G N 2.940 111.829 108.800 0.149 0.000 3.042 290 G HA2 0.665 4.646 3.960 0.035 0.000 0.278 290 G HA3 0.665 4.646 3.960 0.035 0.000 0.278 290 G C -1.907 173.190 174.900 0.328 0.000 1.371 290 G CA -0.302 44.910 45.100 0.187 0.000 1.009 290 G HN 0.806 nan 8.290 nan 0.000 0.523 291 Y N -2.436 117.951 120.300 0.145 0.000 2.656 291 Y HA 0.797 5.368 4.550 0.036 0.000 0.334 291 Y C -0.794 175.175 175.900 0.115 0.000 1.179 291 Y CA -1.120 57.083 58.100 0.172 0.000 1.050 291 Y CB 1.616 40.218 38.460 0.237 0.000 1.308 291 Y HN 0.765 nan 8.280 nan 0.000 0.456 292 T N 1.003 115.629 114.554 0.120 0.000 2.906 292 T HA 0.473 4.844 4.350 0.035 0.000 0.295 292 T C -1.327 173.431 174.700 0.098 0.000 1.061 292 T CA -0.182 61.913 62.100 -0.009 0.000 1.000 292 T CB 1.208 70.118 68.868 0.070 0.000 1.103 292 T HN 0.934 nan 8.240 nan 0.000 0.486 293 D N 1.348 121.774 120.400 0.043 0.000 2.692 293 D HA 0.243 4.904 4.640 0.035 0.000 0.290 293 D C 0.025 176.337 176.300 0.020 0.000 1.455 293 D CA -0.345 53.699 54.000 0.074 0.000 0.796 293 D CB 0.178 41.067 40.800 0.148 0.000 1.131 293 D HN 0.592 nan 8.370 nan 0.000 0.467 294 E N 0.169 120.361 120.200 -0.013 0.000 2.264 294 E HA 0.291 4.662 4.350 0.035 0.000 0.260 294 E C -0.305 176.276 176.600 -0.031 0.000 0.961 294 E CA -0.918 55.457 56.400 -0.041 0.000 0.834 294 E CB 1.238 30.882 29.700 -0.092 0.000 1.230 294 E HN -0.049 nan 8.360 nan 0.000 0.412 295 E N 1.854 122.029 120.200 -0.040 0.000 2.148 295 E HA 0.133 4.504 4.350 0.035 0.000 0.308 295 E C -0.325 176.232 176.600 -0.071 0.000 1.278 295 E CA 0.119 56.503 56.400 -0.026 0.000 1.368 295 E CB -0.565 29.122 29.700 -0.021 0.000 1.229 295 E HN 0.292 nan 8.360 nan 0.000 0.494 296 L N 0.895 122.060 121.223 -0.096 0.000 2.399 296 L HA 0.455 4.816 4.340 0.035 0.000 0.265 296 L C 0.659 177.409 176.870 -0.198 0.000 1.089 296 L CA -1.022 53.671 54.840 -0.246 0.000 0.802 296 L CB 1.059 42.820 42.059 -0.497 0.000 1.180 296 L HN 0.029 nan 8.230 nan 0.000 0.454 297 V N -2.137 117.592 119.914 -0.308 0.000 3.113 297 V HA 0.407 4.548 4.120 0.035 0.000 0.316 297 V C 0.954 176.805 176.094 -0.404 0.000 1.125 297 V CA -0.086 62.074 62.300 -0.233 0.000 1.026 297 V CB 1.395 33.158 31.823 -0.100 0.000 1.080 297 V HN 0.903 nan 8.190 nan 0.000 0.444 298 S N 1.064 116.598 115.700 -0.276 0.000 2.380 298 S HA -0.249 4.242 4.470 0.035 0.000 0.229 298 S C 1.924 176.478 174.600 -0.076 0.000 1.043 298 S CA 1.915 60.051 58.200 -0.107 0.000 1.038 298 S CB -1.148 62.156 63.200 0.173 0.000 0.872 298 S HN 1.805 nan 8.310 nan 0.000 0.456 299 A N 2.137 124.876 122.820 -0.136 0.000 2.024 299 A HA -0.110 4.231 4.320 0.035 0.000 0.220 299 A C 1.786 179.216 177.584 -0.258 0.000 1.164 299 A CA 1.577 53.516 52.037 -0.164 0.000 0.643 299 A CB -0.714 18.199 19.000 -0.146 0.000 0.806 299 A HN 0.551 nan 8.150 nan 0.000 0.451 300 D N -1.176 118.972 120.400 -0.420 0.000 2.348 300 D HA -0.021 4.639 4.640 0.035 0.000 0.216 300 D C 0.628 176.446 176.300 -0.803 0.000 0.970 300 D CA 0.778 54.400 54.000 -0.631 0.000 0.889 300 D CB -0.199 40.112 40.800 -0.814 0.000 0.912 300 D HN 0.604 nan 8.370 nan 0.000 0.524 301 F N 0.270 120.043 119.950 -0.296 0.000 2.695 301 F HA 0.268 4.816 4.527 0.035 0.000 0.303 301 F C 1.085 176.793 175.800 -0.152 0.000 1.091 301 F CA -0.471 57.402 58.000 -0.212 0.000 1.300 301 F CB 0.169 39.052 39.000 -0.194 0.000 1.071 301 F HN -0.251 nan 8.300 nan 0.000 0.578 302 I N 1.833 122.357 120.570 -0.077 0.000 2.741 302 I HA -0.135 4.056 4.170 0.035 0.000 0.288 302 I C 0.283 176.263 176.117 -0.228 0.000 1.192 302 I CA 0.619 61.849 61.300 -0.117 0.000 1.426 302 I CB -0.107 37.783 38.000 -0.184 0.000 1.367 302 I HN 0.338 nan 8.210 nan 0.000 0.563 303 N N 2.335 120.829 118.700 -0.343 0.000 2.901 303 N HA -0.187 4.574 4.740 0.035 0.000 0.248 303 N C -0.285 174.947 175.510 -0.464 0.000 1.044 303 N CA 0.754 53.226 53.050 -0.963 0.000 0.847 303 N CB -1.059 36.898 38.487 -0.884 0.000 1.127 303 N HN 0.672 nan 8.380 nan 0.000 0.562 304 D N 0.768 121.133 120.400 -0.058 0.000 2.264 304 D HA 0.145 4.806 4.640 0.035 0.000 0.250 304 D C 0.816 177.288 176.300 0.286 0.000 1.113 304 D CA -0.150 53.908 54.000 0.096 0.000 0.871 304 D CB 0.371 41.270 40.800 0.164 0.000 1.167 304 D HN 0.486 nan 8.370 nan 0.000 0.447 305 N N 2.686 121.499 118.700 0.188 0.000 2.336 305 N HA -0.013 4.748 4.740 0.035 0.000 0.189 305 N C 0.133 175.658 175.510 0.026 0.000 1.113 305 N CA -0.510 52.564 53.050 0.039 0.000 0.858 305 N CB 0.583 38.758 38.487 -0.521 0.000 0.970 305 N HN 0.026 nan 8.380 nan 0.000 0.471 306 R N 0.579 121.130 120.500 0.086 0.000 2.637 306 R HA 0.215 4.576 4.340 0.035 0.000 0.269 306 R C 1.087 177.458 176.300 0.117 0.000 1.089 306 R CA -0.115 56.032 56.100 0.078 0.000 1.177 306 R CB 0.532 30.888 30.300 0.093 0.000 1.091 306 R HN -0.012 nan 8.270 nan 0.000 0.540 307 S N -0.916 114.832 115.700 0.080 0.000 2.501 307 S HA 0.073 4.564 4.470 0.035 0.000 0.220 307 S C 0.109 174.758 174.600 0.081 0.000 0.997 307 S CA 0.378 58.627 58.200 0.081 0.000 0.919 307 S CB 0.231 63.440 63.200 0.014 0.000 0.778 307 S HN 0.491 nan 8.310 nan 0.000 0.523 308 S N 0.423 116.181 115.700 0.097 0.000 2.584 308 S HA 0.527 5.018 4.470 0.035 0.000 0.280 308 S C -1.885 172.809 174.600 0.156 0.000 1.162 308 S CA -0.661 57.600 58.200 0.103 0.000 0.951 308 S CB 0.410 63.627 63.200 0.028 0.000 1.108 308 S HN 0.085 nan 8.310 nan 0.000 0.464 309 I N 5.664 126.353 120.570 0.197 0.000 2.388 309 I HA 0.313 4.504 4.170 0.035 0.000 0.281 309 I C -0.372 175.927 176.117 0.302 0.000 1.046 309 I CA -0.514 60.934 61.300 0.247 0.000 1.187 309 I CB 0.658 38.817 38.000 0.265 0.000 1.351 309 I HN 0.678 nan 8.210 nan 0.000 0.472 310 Y N 5.744 126.159 120.300 0.191 0.000 2.721 310 Y HA 0.016 4.587 4.550 0.035 0.000 0.329 310 Y C 0.487 176.546 175.900 0.265 0.000 1.211 310 Y CA -0.094 58.111 58.100 0.175 0.000 1.512 310 Y CB 0.272 38.809 38.460 0.128 0.000 1.249 310 Y HN 0.545 nan 8.280 nan 0.000 0.549 311 D N 4.780 125.094 120.400 -0.143 0.000 2.479 311 D HA 0.048 4.709 4.640 0.035 0.000 0.218 311 D C 0.936 176.903 176.300 -0.556 0.000 1.131 311 D CA 0.291 54.229 54.000 -0.103 0.000 0.916 311 D CB 0.998 41.943 40.800 0.242 0.000 1.022 311 D HN 0.763 nan 8.370 nan 0.000 0.515 312 S N 4.007 119.297 115.700 -0.684 0.000 2.351 312 S HA -0.179 4.312 4.470 0.035 0.000 0.220 312 S C 1.774 176.271 174.600 -0.171 0.000 1.035 312 S CA 1.038 58.898 58.200 -0.566 0.000 1.031 312 S CB 0.073 63.171 63.200 -0.171 0.000 0.928 312 S HN 0.382 nan 8.310 nan 0.000 0.433 313 K N 1.431 121.796 120.400 -0.057 0.000 2.044 313 K HA -0.033 4.308 4.320 0.035 0.000 0.210 313 K C 2.422 179.035 176.600 0.021 0.000 1.049 313 K CA 1.435 57.725 56.287 0.006 0.000 0.927 313 K CB -1.206 31.312 32.500 0.030 0.000 0.713 313 K HN 0.501 nan 8.250 nan 0.000 0.443 314 A N 0.854 123.693 122.820 0.031 0.000 1.902 314 A HA -0.145 4.196 4.320 0.035 0.000 0.217 314 A C 2.398 180.009 177.584 0.044 0.000 1.181 314 A CA 2.240 54.310 52.037 0.055 0.000 0.623 314 A CB -0.899 18.157 19.000 0.094 0.000 0.818 314 A HN 0.341 nan 8.150 nan 0.000 0.443 315 T N 0.431 114.999 114.554 0.024 0.000 2.701 315 T HA -0.056 4.315 4.350 0.035 0.000 0.263 315 T C 1.828 176.586 174.700 0.096 0.000 1.040 315 T CA 1.447 63.601 62.100 0.090 0.000 1.147 315 T CB -0.389 68.595 68.868 0.193 0.000 0.865 315 T HN 0.359 nan 8.240 nan 0.000 0.426 316 L N 0.891 122.160 121.223 0.075 0.000 2.083 316 L HA -0.125 4.236 4.340 0.035 0.000 0.209 316 L C 2.554 179.464 176.870 0.067 0.000 1.083 316 L CA 1.343 56.228 54.840 0.075 0.000 0.752 316 L CB -0.574 41.521 42.059 0.060 0.000 0.899 316 L HN 0.370 nan 8.230 nan 0.000 0.433 317 Q N -0.415 119.419 119.800 0.057 0.000 2.444 317 Q HA 0.035 4.396 4.340 0.035 0.000 0.206 317 Q C 0.208 176.242 176.000 0.055 0.000 0.948 317 Q CA 0.308 56.142 55.803 0.052 0.000 0.946 317 Q CB 0.198 28.962 28.738 0.044 0.000 1.027 317 Q HN 0.465 nan 8.270 nan 0.000 0.513 318 N N 0.783 119.522 118.700 0.066 0.000 2.497 318 N HA 0.188 4.948 4.740 0.035 0.000 0.284 318 N C -0.986 174.574 175.510 0.082 0.000 1.459 318 N CA -0.005 53.085 53.050 0.065 0.000 0.899 318 N CB 0.633 39.155 38.487 0.058 0.000 1.316 318 N HN 0.119 nan 8.380 nan 0.000 0.500 319 N N 0.467 119.224 118.700 0.095 0.000 2.328 319 N HA 0.427 5.188 4.740 0.035 0.000 0.299 319 N C -0.337 175.229 175.510 0.094 0.000 1.179 319 N CA -0.506 52.616 53.050 0.120 0.000 0.793 319 N CB 2.293 40.892 38.487 0.188 0.000 1.366 319 N HN 0.006 nan 8.380 nan 0.000 0.493 320 L N 2.920 124.190 121.223 0.078 0.000 2.462 320 L HA 0.181 4.542 4.340 0.035 0.000 0.272 320 L C -1.671 175.230 176.870 0.053 0.000 1.166 320 L CA -1.183 53.681 54.840 0.040 0.000 0.880 320 L CB 0.139 42.195 42.059 -0.005 0.000 1.142 320 L HN 0.259 nan 8.230 nan 0.000 0.473 321 P HA 0.033 nan 4.420 nan 0.000 0.268 321 P C -0.239 177.088 177.300 0.046 0.000 1.205 321 P CA -0.161 62.971 63.100 0.053 0.000 0.771 321 P CB 0.825 32.548 31.700 0.038 0.000 0.858 322 K N -1.742 118.698 120.400 0.066 0.000 3.572 322 K HA -0.235 4.106 4.320 0.035 0.000 0.306 322 K C 0.632 177.267 176.600 0.057 0.000 1.286 322 K CA 1.324 57.646 56.287 0.060 0.000 1.010 322 K CB -1.432 31.088 32.500 0.033 0.000 1.268 322 K HN 0.511 nan 8.250 nan 0.000 0.438 323 E N 1.403 121.626 120.200 0.039 0.000 2.436 323 E HA -0.000 4.371 4.350 0.035 0.000 0.262 323 E C 0.408 177.018 176.600 0.017 0.000 1.063 323 E CA 0.793 57.156 56.400 -0.063 0.000 0.944 323 E CB 0.530 30.107 29.700 -0.205 0.000 0.950 323 E HN 0.261 nan 8.360 nan 0.000 0.444 324 R N 2.468 122.923 120.500 -0.075 0.000 2.538 324 R HA 0.320 4.681 4.340 0.035 0.000 0.372 324 R C 0.822 177.177 176.300 0.092 0.000 0.950 324 R CA -0.311 55.885 56.100 0.159 0.000 1.168 324 R CB 0.745 31.116 30.300 0.119 0.000 1.542 324 R HN 0.289 nan 8.270 nan 0.000 0.536 325 R N -0.727 119.558 120.500 -0.359 0.000 3.062 325 R HA 0.191 4.552 4.340 0.035 0.000 0.161 325 R C -0.345 175.586 176.300 -0.615 0.000 0.778 325 R CA 0.144 56.096 56.100 -0.247 0.000 1.168 325 R CB 0.065 30.316 30.300 -0.082 0.000 1.618 325 R HN -0.066 nan 8.270 nan 0.000 0.566 326 F N 2.342 121.760 119.950 -0.887 0.000 2.434 326 F HA 0.375 4.923 4.527 0.035 0.000 0.358 326 F C -0.690 174.498 175.800 -1.019 0.000 1.136 326 F CA -0.283 57.276 58.000 -0.735 0.000 1.157 326 F CB 0.119 38.863 39.000 -0.427 0.000 1.167 326 F HN -0.191 nan 8.300 nan 0.000 0.539 327 F N 4.108 123.654 119.950 -0.672 0.000 2.603 327 F HA 0.479 5.026 4.527 0.035 0.000 0.317 327 F C -0.438 175.162 175.800 -0.333 0.000 1.066 327 F CA -1.230 56.490 58.000 -0.467 0.000 0.941 327 F CB 1.832 40.516 39.000 -0.527 0.000 1.291 327 F HN 0.139 nan 8.300 nan 0.000 0.472 328 K N 2.393 122.870 120.400 0.128 0.000 2.324 328 K HA 0.766 5.107 4.320 0.035 0.000 0.253 328 K C -1.786 174.923 176.600 0.182 0.000 0.932 328 K CA -0.386 55.971 56.287 0.117 0.000 0.799 328 K CB 1.479 34.023 32.500 0.073 0.000 1.154 328 K HN 0.732 nan 8.250 nan 0.000 0.425 329 I N 4.157 124.831 120.570 0.173 0.000 2.468 329 I HA 0.220 4.411 4.170 0.035 0.000 0.285 329 I C -0.810 175.375 176.117 0.114 0.000 1.039 329 I CA -1.148 60.256 61.300 0.174 0.000 1.074 329 I CB 2.121 40.190 38.000 0.115 0.000 1.228 329 I HN 0.265 nan 8.210 nan 0.000 0.436 330 V N 4.908 124.895 119.914 0.123 0.000 2.407 330 V HA 0.485 4.626 4.120 0.035 0.000 0.278 330 V C 0.006 176.109 176.094 0.015 0.000 1.037 330 V CA -0.090 62.204 62.300 -0.009 0.000 0.900 330 V CB 1.608 33.392 31.823 -0.065 0.000 0.983 330 V HN 0.765 nan 8.190 nan 0.000 0.459 331 S N 4.130 119.773 115.700 -0.095 0.000 2.575 331 S HA 0.641 5.132 4.470 0.035 0.000 0.278 331 S C -1.315 173.201 174.600 -0.140 0.000 1.139 331 S CA -0.635 57.556 58.200 -0.014 0.000 0.954 331 S CB 0.817 64.077 63.200 0.100 0.000 1.054 331 S HN 0.535 nan 8.310 nan 0.000 0.483 332 W N 3.296 124.502 121.300 -0.156 0.000 2.260 332 W HA 0.706 5.388 4.660 0.036 0.000 0.366 332 W C -0.430 176.103 176.519 0.024 0.000 1.315 332 W CA -0.143 57.032 57.345 -0.282 0.000 1.458 332 W CB 0.491 29.251 29.460 -1.166 0.000 1.255 332 W HN 0.676 nan 8.180 nan 0.000 0.671 333 Y N -1.552 118.780 120.300 0.054 0.000 2.522 333 Y HA 0.203 4.774 4.550 0.035 0.000 0.326 333 Y C -1.372 174.601 175.900 0.122 0.000 1.198 333 Y CA -2.092 56.060 58.100 0.088 0.000 1.112 333 Y CB 0.321 38.825 38.460 0.075 0.000 1.342 333 Y HN 0.367 nan 8.280 nan 0.000 0.460 334 D N 3.996 124.517 120.400 0.202 0.000 2.453 334 D HA 0.063 4.724 4.640 0.035 0.000 0.223 334 D C 0.760 177.172 176.300 0.186 0.000 1.183 334 D CA 0.164 54.257 54.000 0.154 0.000 0.933 334 D CB 0.432 41.410 40.800 0.297 0.000 1.038 334 D HN 0.810 nan 8.370 nan 0.000 0.513 335 N N 3.192 121.866 118.700 -0.043 0.000 2.247 335 N HA -0.247 4.514 4.740 0.035 0.000 0.189 335 N C 0.727 176.361 175.510 0.206 0.000 1.009 335 N CA 1.257 54.368 53.050 0.102 0.000 0.872 335 N CB 0.063 38.469 38.487 -0.135 0.000 0.980 335 N HN 0.571 nan 8.380 nan 0.000 0.436 336 E N -0.468 119.873 120.200 0.235 0.000 2.079 336 E HA 0.004 4.375 4.350 0.035 0.000 0.191 336 E C 1.742 178.527 176.600 0.308 0.000 0.961 336 E CA -0.016 56.543 56.400 0.265 0.000 0.823 336 E CB -0.275 29.619 29.700 0.323 0.000 0.789 336 E HN 0.325 nan 8.360 nan 0.000 0.459 337 W N 1.851 123.237 121.300 0.144 0.000 2.378 337 W HA -0.096 4.585 4.660 0.034 0.000 0.313 337 W C 2.125 178.789 176.519 0.242 0.000 1.197 337 W CA 1.975 59.404 57.345 0.141 0.000 1.304 337 W CB -0.335 29.197 29.460 0.119 0.000 1.148 337 W HN 0.129 nan 8.180 nan 0.000 0.494 338 G N -0.555 108.493 108.800 0.413 0.000 2.459 338 G HA2 -0.398 3.583 3.960 0.035 0.000 0.217 338 G HA3 -0.398 3.583 3.960 0.035 0.000 0.217 338 G C 1.308 176.333 174.900 0.208 0.000 1.183 338 G CA 1.257 46.524 45.100 0.277 0.000 0.776 338 G HN 0.388 nan 8.290 nan 0.000 0.552 339 Y N 1.871 122.252 120.300 0.135 0.000 2.207 339 Y HA -0.147 4.423 4.550 0.034 0.000 0.287 339 Y C 3.108 179.011 175.900 0.004 0.000 1.156 339 Y CA 1.824 59.967 58.100 0.073 0.000 1.182 339 Y CB -0.099 38.421 38.460 0.101 0.000 0.979 339 Y HN 0.225 nan 8.280 nan 0.000 0.521 340 S N -0.870 114.891 115.700 0.102 0.000 2.383 340 S HA -0.187 4.304 4.470 0.035 0.000 0.227 340 S C 1.717 176.142 174.600 -0.291 0.000 1.026 340 S CA 1.196 59.333 58.200 -0.104 0.000 0.981 340 S CB -0.446 62.638 63.200 -0.194 0.000 0.818 340 S HN 0.627 nan 8.310 nan 0.000 0.472 341 H N 0.647 119.540 119.070 -0.296 0.000 2.428 341 H HA 0.126 4.702 4.556 0.034 0.000 0.296 341 H C 2.163 177.339 175.328 -0.254 0.000 1.062 341 H CA 0.775 56.650 56.048 -0.287 0.000 1.350 341 H CB 0.140 29.747 29.762 -0.259 0.000 1.403 341 H HN 0.147 nan 8.280 nan 0.000 0.533 342 R N 0.586 120.983 120.500 -0.172 0.000 2.092 342 R HA -0.069 4.292 4.340 0.035 0.000 0.231 342 R C 2.463 178.565 176.300 -0.330 0.000 1.119 342 R CA 0.428 56.369 56.100 -0.265 0.000 0.970 342 R CB -0.885 29.213 30.300 -0.337 0.000 0.864 342 R HN 0.159 nan 8.270 nan 0.000 0.440 343 V N 0.744 120.424 119.914 -0.390 0.000 2.287 343 V HA -0.216 3.925 4.120 0.035 0.000 0.248 343 V C 2.559 178.509 176.094 -0.240 0.000 1.053 343 V CA 1.662 63.774 62.300 -0.313 0.000 1.027 343 V CB -0.467 31.211 31.823 -0.241 0.000 0.646 343 V HN 0.020 nan 8.190 nan 0.000 0.447 344 V N 0.153 119.918 119.914 -0.248 0.000 2.295 344 V HA -0.264 3.877 4.120 0.035 0.000 0.246 344 V C 2.283 178.247 176.094 -0.216 0.000 1.049 344 V CA 2.208 64.367 62.300 -0.235 0.000 1.024 344 V CB -0.771 30.887 31.823 -0.275 0.000 0.648 344 V HN 0.573 nan 8.190 nan 0.000 0.447 345 D N -0.092 120.182 120.400 -0.211 0.000 2.149 345 D HA -0.161 4.500 4.640 0.035 0.000 0.198 345 D C 2.005 178.177 176.300 -0.214 0.000 0.990 345 D CA 1.186 55.063 54.000 -0.205 0.000 0.839 345 D CB -0.213 40.453 40.800 -0.222 0.000 0.948 345 D HN 0.347 nan 8.370 nan 0.000 0.460 346 L N 0.799 121.887 121.223 -0.226 0.000 2.017 346 L HA -0.135 4.226 4.340 0.035 0.000 0.208 346 L C 2.314 179.075 176.870 -0.182 0.000 1.073 346 L CA 1.279 56.000 54.840 -0.198 0.000 0.745 346 L CB -0.547 41.394 42.059 -0.197 0.000 0.894 346 L HN -0.143 nan 8.230 nan 0.000 0.432 347 V N 0.158 119.950 119.914 -0.203 0.000 2.287 347 V HA -0.300 3.841 4.120 0.035 0.000 0.248 347 V C 2.729 178.637 176.094 -0.309 0.000 1.053 347 V CA 2.114 64.263 62.300 -0.251 0.000 1.027 347 V CB -0.769 30.896 31.823 -0.263 0.000 0.646 347 V HN 0.458 nan 8.190 nan 0.000 0.447 348 R N -0.537 119.817 120.500 -0.244 0.000 2.105 348 R HA -0.221 4.140 4.340 0.035 0.000 0.239 348 R C 2.322 178.538 176.300 -0.140 0.000 1.135 348 R CA 1.972 57.948 56.100 -0.207 0.000 0.967 348 R CB -0.638 29.567 30.300 -0.158 0.000 0.861 348 R HN 0.680 nan 8.270 nan 0.000 0.442 349 H N 0.666 119.617 119.070 -0.198 0.000 2.389 349 H HA 0.016 4.593 4.556 0.035 0.000 0.299 349 H C 2.021 177.285 175.328 -0.107 0.000 1.081 349 H CA 1.664 57.632 56.048 -0.132 0.000 1.345 349 H CB -0.010 29.657 29.762 -0.158 0.000 1.393 349 H HN 0.031 nan 8.280 nan 0.000 0.520 350 M N -0.536 118.861 119.600 -0.339 0.000 2.175 350 M HA -0.034 4.467 4.480 0.035 0.000 0.264 350 M C 2.569 178.819 176.300 -0.084 0.000 1.063 350 M CA 1.312 56.335 55.300 -0.462 0.000 1.119 350 M CB -0.017 32.250 32.600 -0.555 0.000 1.377 350 M HN 0.457 nan 8.290 nan 0.000 0.415 351 A N 0.178 122.898 122.820 -0.166 0.000 1.969 351 A HA -0.140 4.201 4.320 0.035 0.000 0.218 351 A C 2.279 179.839 177.584 -0.039 0.000 1.169 351 A CA 1.977 53.946 52.037 -0.114 0.000 0.635 351 A CB -0.755 18.036 19.000 -0.348 0.000 0.810 351 A HN 0.569 nan 8.150 nan 0.000 0.445 352 S N -0.435 115.218 115.700 -0.079 0.000 2.377 352 S HA -0.075 4.416 4.470 0.035 0.000 0.223 352 S C 1.901 176.491 174.600 -0.018 0.000 1.030 352 S CA 1.039 59.214 58.200 -0.042 0.000 0.970 352 S CB -0.258 62.920 63.200 -0.037 0.000 0.830 352 S HN 0.409 nan 8.310 nan 0.000 0.473 353 K N 1.454 121.828 120.400 -0.043 0.000 2.057 353 K HA -0.077 4.264 4.320 0.035 0.000 0.207 353 K C 1.697 178.339 176.600 0.069 0.000 1.049 353 K CA 1.504 57.805 56.287 0.023 0.000 0.931 353 K CB -0.690 31.874 32.500 0.107 0.000 0.714 353 K HN 0.428 nan 8.250 nan 0.000 0.440 354 D N 0.302 120.784 120.400 0.137 0.000 2.117 354 D HA -0.135 4.526 4.640 0.035 0.000 0.197 354 D C 2.045 178.382 176.300 0.062 0.000 0.987 354 D CA 0.838 54.909 54.000 0.118 0.000 0.829 354 D CB 0.044 40.962 40.800 0.197 0.000 0.961 354 D HN -0.031 nan 8.370 nan 0.000 0.460 355 R N 0.565 121.097 120.500 0.052 0.000 2.075 355 R HA 0.053 4.414 4.340 0.035 0.000 0.232 355 R C 2.403 178.714 176.300 0.018 0.000 1.126 355 R CA 0.496 56.616 56.100 0.032 0.000 0.963 355 R CB -0.977 29.337 30.300 0.022 0.000 0.858 355 R HN 0.077 nan 8.270 nan 0.000 0.435 356 S N 0.776 116.485 115.700 0.014 0.000 2.359 356 S HA -0.149 4.342 4.470 0.035 0.000 0.224 356 S C 1.965 176.564 174.600 -0.003 0.000 1.035 356 S CA 1.399 59.602 58.200 0.006 0.000 1.018 356 S CB -0.262 62.943 63.200 0.008 0.000 0.876 356 S HN 0.493 nan 8.310 nan 0.000 0.448 357 A N 1.423 124.237 122.820 -0.009 0.000 2.015 357 A HA -0.021 4.320 4.320 0.035 0.000 0.219 357 A C 1.951 179.526 177.584 -0.015 0.000 1.163 357 A CA 0.897 52.919 52.037 -0.025 0.000 0.646 357 A CB -0.289 18.680 19.000 -0.052 0.000 0.806 357 A HN 0.412 nan 8.150 nan 0.000 0.448 358 R N -0.725 119.774 120.500 -0.002 0.000 2.334 358 R HA 0.315 4.676 4.340 0.035 0.000 0.220 358 R C -0.073 176.228 176.300 0.002 0.000 0.917 358 R CA -0.297 55.804 56.100 0.003 0.000 1.073 358 R CB -0.210 30.098 30.300 0.012 0.000 1.056 358 R HN 0.414 nan 8.270 nan 0.000 0.506 359 L N 0.000 121.223 121.223 0.000 0.000 2.949 359 L HA 0.000 4.361 4.340 0.035 0.000 0.249 359 L CA 0.000 54.840 54.840 0.000 0.000 0.813 359 L CB 0.000 42.059 42.059 0.000 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502