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 1k3t_1_A 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 P HA 0.410 nan 4.420 nan 0.000 0.271 2 P C -0.504 176.796 177.300 -0.000 0.000 1.216 2 P CA -0.168 62.925 63.100 -0.013 0.000 0.771 2 P CB 0.498 32.198 31.700 -0.001 0.000 0.864 3 I N -1.111 119.445 120.570 -0.024 0.000 2.677 3 I HA 0.441 4.633 4.170 0.036 0.000 0.305 3 I C -0.050 176.087 176.117 0.033 0.000 0.988 3 I CA -0.881 60.425 61.300 0.010 0.000 1.260 3 I CB 1.069 39.031 38.000 -0.064 0.000 1.410 3 I HN 0.059 nan 8.210 nan 0.000 0.523 4 K N 4.195 124.656 120.400 0.101 0.000 2.264 4 K HA 0.547 4.889 4.320 0.036 0.000 0.277 4 K C -1.145 175.508 176.600 0.089 0.000 1.067 4 K CA -0.559 55.783 56.287 0.093 0.000 0.900 4 K CB 1.720 34.274 32.500 0.089 0.000 1.124 4 K HN 0.450 nan 8.250 nan 0.000 0.469 5 V N 1.755 121.697 119.914 0.047 0.000 2.581 5 V HA 0.588 4.730 4.120 0.036 0.000 0.303 5 V C 0.450 176.531 176.094 -0.021 0.000 1.041 5 V CA -0.766 61.532 62.300 -0.004 0.000 0.907 5 V CB 1.946 33.752 31.823 -0.028 0.000 0.994 5 V HN 0.908 nan 8.190 nan 0.000 0.442 6 G N 3.068 111.762 108.800 -0.177 0.000 2.519 6 G HA2 0.776 4.757 3.960 0.036 0.000 0.307 6 G HA3 0.776 4.757 3.960 0.036 0.000 0.307 6 G C -1.326 173.467 174.900 -0.178 0.000 1.266 6 G CA -0.595 44.410 45.100 -0.159 0.000 0.970 6 G HN 0.582 nan 8.290 nan 0.000 0.481 7 I N 1.535 122.119 120.570 0.023 0.000 2.411 7 I HA 0.225 4.417 4.170 0.036 0.000 0.284 7 I C -0.156 176.078 176.117 0.194 0.000 1.012 7 I CA -0.591 60.744 61.300 0.058 0.000 1.119 7 I CB 1.820 39.874 38.000 0.088 0.000 1.261 7 I HN 0.425 nan 8.210 nan 0.000 0.448 8 N N 5.637 124.454 118.700 0.196 0.000 2.408 8 N HA 0.443 5.204 4.740 0.036 0.000 0.257 8 N C -0.140 175.534 175.510 0.274 0.000 1.064 8 N CA 0.106 53.356 53.050 0.332 0.000 0.952 8 N CB 0.885 39.632 38.487 0.432 0.000 1.093 8 N HN 0.912 nan 8.380 nan 0.000 0.490 9 G N 3.074 112.034 108.800 0.267 0.000 3.434 9 G HA2 -0.190 3.792 3.960 0.036 0.000 0.686 9 G HA3 -0.190 3.792 3.960 0.036 0.000 0.686 9 G C -1.004 174.041 174.900 0.242 0.000 1.099 9 G CA -0.791 44.446 45.100 0.229 0.000 0.931 9 G HN 0.555 nan 8.290 nan 0.000 0.520 10 F N 3.645 123.567 119.950 -0.047 0.000 2.831 10 F HA 0.540 5.088 4.527 0.034 0.000 0.355 10 F C 1.190 176.878 175.800 -0.186 0.000 1.341 10 F CA -0.156 57.688 58.000 -0.260 0.000 1.201 10 F CB 0.298 38.881 39.000 -0.695 0.000 1.058 10 F HN 0.751 nan 8.300 nan 0.000 0.514 11 G N 0.415 109.174 108.800 -0.068 0.000 2.494 11 G HA2 0.095 4.076 3.960 0.036 0.000 0.270 11 G HA3 0.095 4.076 3.960 0.036 0.000 0.270 11 G C 1.037 175.826 174.900 -0.185 0.000 1.423 11 G CA -0.447 44.622 45.100 -0.052 0.000 1.055 11 G HN 0.349 nan 8.290 nan 0.000 0.536 12 R N -1.475 118.969 120.500 -0.094 0.000 2.096 12 R HA -0.073 4.289 4.340 0.036 0.000 0.235 12 R C 2.333 178.568 176.300 -0.108 0.000 1.127 12 R CA 1.196 57.231 56.100 -0.109 0.000 0.968 12 R CB -0.322 29.971 30.300 -0.011 0.000 0.861 12 R HN 0.400 nan 8.270 nan 0.000 0.440 13 I N 0.315 120.857 120.570 -0.047 0.000 2.353 13 I HA 0.011 4.203 4.170 0.036 0.000 0.248 13 I C 1.920 178.013 176.117 -0.040 0.000 1.119 13 I CA 1.450 62.747 61.300 -0.004 0.000 1.417 13 I CB -0.720 37.318 38.000 0.064 0.000 1.078 13 I HN 0.241 nan 8.210 nan 0.000 0.421 14 G N 0.211 108.975 108.800 -0.060 0.000 2.421 14 G HA2 -0.300 3.681 3.960 0.036 0.000 0.216 14 G HA3 -0.300 3.681 3.960 0.036 0.000 0.216 14 G C 1.915 176.712 174.900 -0.171 0.000 1.171 14 G CA 0.790 45.884 45.100 -0.009 0.000 0.775 14 G HN 0.391 nan 8.290 nan 0.000 0.543 15 R N -0.534 119.586 120.500 -0.633 0.000 2.105 15 R HA 0.010 4.371 4.340 0.036 0.000 0.239 15 R C 2.493 178.613 176.300 -0.301 0.000 1.135 15 R CA 1.602 57.214 56.100 -0.815 0.000 0.967 15 R CB -0.257 29.458 30.300 -0.976 0.000 0.861 15 R HN 0.389 nan 8.270 nan 0.000 0.442 16 M N -0.530 118.932 119.600 -0.230 0.000 2.288 16 M HA -0.095 4.406 4.480 0.036 0.000 0.266 16 M C 1.971 178.089 176.300 -0.304 0.000 1.072 16 M CA 0.890 56.048 55.300 -0.237 0.000 1.132 16 M CB 0.361 32.876 32.600 -0.142 0.000 1.386 16 M HN 0.005 nan 8.290 nan 0.000 0.432 17 V N -0.313 119.492 119.914 -0.182 0.000 2.295 17 V HA -0.282 3.860 4.120 0.036 0.000 0.246 17 V C 2.053 178.054 176.094 -0.155 0.000 1.049 17 V CA 1.948 64.137 62.300 -0.185 0.000 1.024 17 V CB -0.740 31.035 31.823 -0.080 0.000 0.648 17 V HN 0.479 nan 8.190 nan 0.000 0.447 18 F N 0.595 120.467 119.950 -0.130 0.000 2.186 18 F HA -0.206 4.341 4.527 0.033 0.000 0.299 18 F C 2.463 178.188 175.800 -0.126 0.000 1.090 18 F CA 1.911 59.878 58.000 -0.055 0.000 1.307 18 F CB -0.085 39.017 39.000 0.170 0.000 1.019 18 F HN 0.094 nan 8.300 nan 0.000 0.489 19 Q N 0.406 120.081 119.800 -0.209 0.000 2.084 19 Q HA -0.100 4.262 4.340 0.036 0.000 0.202 19 Q C 2.385 178.150 176.000 -0.391 0.000 0.978 19 Q CA 1.864 57.476 55.803 -0.319 0.000 0.844 19 Q CB -0.577 27.969 28.738 -0.321 0.000 0.898 19 Q HN 0.517 nan 8.270 nan 0.000 0.426 20 A N 0.362 122.775 122.820 -0.678 0.000 1.877 20 A HA -0.201 4.141 4.320 0.036 0.000 0.216 20 A C 2.042 179.240 177.584 -0.643 0.000 1.186 20 A CA 1.455 52.855 52.037 -1.063 0.000 0.620 20 A CB -0.975 17.116 19.000 -1.516 0.000 0.822 20 A HN 0.474 nan 8.150 nan 0.000 0.443 21 L N -0.351 120.577 121.223 -0.492 0.000 2.013 21 L HA -0.289 4.073 4.340 0.036 0.000 0.212 21 L C 2.588 179.291 176.870 -0.278 0.000 1.073 21 L CA 2.417 57.045 54.840 -0.354 0.000 0.753 21 L CB -0.519 41.327 42.059 -0.355 0.000 0.890 21 L HN 0.500 nan 8.230 nan 0.000 0.432 22 C N 0.087 119.198 119.300 -0.315 0.000 2.413 22 C HA -0.221 4.260 4.460 0.036 0.000 0.276 22 C C 2.695 177.791 174.990 0.176 0.000 1.236 22 C CA 1.348 60.318 59.018 -0.079 0.000 1.735 22 C CB -1.084 26.737 27.740 0.136 0.000 2.031 22 C HN 0.719 nan 8.230 nan 0.000 0.474 23 E N 0.672 120.953 120.200 0.135 0.000 2.160 23 E HA -0.250 4.121 4.350 0.036 0.000 0.195 23 E C 0.918 177.601 176.600 0.137 0.000 0.991 23 E CA 1.621 58.119 56.400 0.163 0.000 0.810 23 E CB -0.242 29.591 29.700 0.221 0.000 0.742 23 E HN 0.526 nan 8.360 nan 0.000 0.466 24 D N -0.443 119.999 120.400 0.070 0.000 2.363 24 D HA 0.063 4.725 4.640 0.036 0.000 0.226 24 D C 0.824 177.135 176.300 0.017 0.000 1.020 24 D CA 0.951 54.983 54.000 0.053 0.000 0.892 24 D CB 0.201 41.010 40.800 0.015 0.000 0.900 24 D HN 0.409 nan 8.370 nan 0.000 0.531 25 G N 0.825 109.643 108.800 0.030 0.000 2.221 25 G HA2 -0.298 3.683 3.960 0.036 0.000 0.265 25 G HA3 -0.298 3.683 3.960 0.036 0.000 0.265 25 G C 0.912 175.766 174.900 -0.078 0.000 1.041 25 G CA 0.363 45.462 45.100 -0.002 0.000 0.807 25 G HN 0.431 nan 8.290 nan 0.000 0.502 26 L N -1.252 119.901 121.223 -0.116 0.000 2.477 26 L HA 0.348 4.710 4.340 0.036 0.000 0.220 26 L C 1.496 178.251 176.870 -0.193 0.000 1.106 26 L CA -0.349 54.406 54.840 -0.142 0.000 0.851 26 L CB 0.070 42.041 42.059 -0.148 0.000 0.994 26 L HN 0.293 nan 8.230 nan 0.000 0.462 27 L N 1.297 122.370 121.223 -0.250 0.000 2.500 27 L HA 0.292 4.654 4.340 0.036 0.000 0.272 27 L C 1.166 177.848 176.870 -0.314 0.000 1.149 27 L CA 1.169 55.806 54.840 -0.337 0.000 0.897 27 L CB 0.262 42.102 42.059 -0.366 0.000 1.178 27 L HN 0.300 nan 8.230 nan 0.000 0.473 28 G N 2.039 110.609 108.800 -0.384 0.000 2.396 28 G HA2 -0.443 3.539 3.960 0.036 0.000 0.242 28 G HA3 -0.443 3.539 3.960 0.036 0.000 0.242 28 G C 0.940 175.774 174.900 -0.111 0.000 1.069 28 G CA 1.207 46.188 45.100 -0.200 0.000 0.633 28 G HN 0.852 nan 8.290 nan 0.000 0.517 29 T N -1.872 112.610 114.554 -0.120 0.000 2.684 29 T HA 0.196 4.567 4.350 0.036 0.000 0.253 29 T C 1.836 176.494 174.700 -0.070 0.000 1.057 29 T CA 1.780 63.833 62.100 -0.078 0.000 1.162 29 T CB -0.132 68.690 68.868 -0.077 0.000 0.868 29 T HN 0.259 nan 8.240 nan 0.000 0.409 30 E N 0.777 120.924 120.200 -0.088 0.000 2.276 30 E HA 0.362 4.734 4.350 0.036 0.000 0.193 30 E C 0.508 177.049 176.600 -0.098 0.000 0.983 30 E CA 0.232 56.581 56.400 -0.085 0.000 0.861 30 E CB 0.525 30.170 29.700 -0.091 0.000 0.817 30 E HN 0.585 nan 8.360 nan 0.000 0.485 31 I N 1.530 122.025 120.570 -0.125 0.000 2.498 31 I HA 0.148 4.339 4.170 0.036 0.000 0.290 31 I C -0.707 175.329 176.117 -0.134 0.000 1.032 31 I CA -0.930 60.296 61.300 -0.124 0.000 1.073 31 I CB 2.161 40.071 38.000 -0.150 0.000 1.251 31 I HN -0.273 nan 8.210 nan 0.000 0.426 32 D N 6.518 126.892 120.400 -0.043 0.000 2.467 32 D HA 0.208 4.870 4.640 0.036 0.000 0.220 32 D C -0.665 175.700 176.300 0.108 0.000 1.103 32 D CA -0.275 53.761 54.000 0.060 0.000 0.886 32 D CB 1.100 41.994 40.800 0.157 0.000 1.025 32 D HN 0.086 nan 8.370 nan 0.000 0.514 33 V N 5.282 125.256 119.914 0.100 0.000 2.397 33 V HA 0.002 4.143 4.120 0.036 0.000 0.262 33 V C 1.584 177.861 176.094 0.305 0.000 1.047 33 V CA -0.214 62.200 62.300 0.189 0.000 1.003 33 V CB 0.988 32.965 31.823 0.256 0.000 1.037 33 V HN 0.465 nan 8.190 nan 0.000 0.480 34 V N 4.234 124.258 119.914 0.183 0.000 2.535 34 V HA 0.273 4.415 4.120 0.036 0.000 0.246 34 V C 0.920 177.070 176.094 0.094 0.000 1.045 34 V CA 1.508 63.894 62.300 0.144 0.000 1.058 34 V CB -0.216 31.688 31.823 0.136 0.000 0.689 34 V HN 0.934 nan 8.190 nan 0.000 0.461 35 A N -0.458 122.424 122.820 0.103 0.000 2.608 35 A HA 0.680 5.021 4.320 0.036 0.000 0.292 35 A C -1.165 176.429 177.584 0.016 0.000 1.066 35 A CA -0.054 52.014 52.037 0.052 0.000 0.676 35 A CB 1.739 20.806 19.000 0.113 0.000 1.277 35 A HN 0.654 nan 8.150 nan 0.000 0.413 36 V N -0.715 119.125 119.914 -0.123 0.000 2.628 36 V HA 0.922 5.064 4.120 0.036 0.000 0.306 36 V C -0.285 175.800 176.094 -0.015 0.000 1.045 36 V CA -0.593 61.581 62.300 -0.209 0.000 0.905 36 V CB 1.107 32.428 31.823 -0.835 0.000 0.997 36 V HN 2.087 nan 8.190 nan 0.000 0.436 37 V N 2.292 122.269 119.914 0.104 0.000 2.487 37 V HA 0.928 5.070 4.120 0.036 0.000 0.298 37 V C -1.118 175.100 176.094 0.206 0.000 1.028 37 V CA 0.196 62.581 62.300 0.142 0.000 0.860 37 V CB 1.094 32.966 31.823 0.081 0.000 0.991 37 V HN 1.283 nan 8.190 nan 0.000 0.427 38 D N 4.127 124.668 120.400 0.234 0.000 2.653 38 D HA 0.388 5.050 4.640 0.036 0.000 0.258 38 D C 0.666 177.108 176.300 0.237 0.000 1.252 38 D CA -0.665 53.511 54.000 0.292 0.000 0.777 38 D CB 1.798 42.904 40.800 0.511 0.000 1.339 38 D HN 0.425 nan 8.370 nan 0.000 0.422 39 M N 0.607 120.331 119.600 0.207 0.000 2.296 39 M HA -0.021 4.481 4.480 0.036 0.000 0.265 39 M C 0.692 177.064 176.300 0.120 0.000 1.064 39 M CA 0.916 56.300 55.300 0.140 0.000 1.109 39 M CB -1.108 31.565 32.600 0.121 0.000 1.396 39 M HN 0.416 nan 8.290 nan 0.000 0.430 40 N N 0.830 119.635 118.700 0.174 0.000 2.498 40 N HA 0.069 4.831 4.740 0.036 0.000 0.287 40 N C 0.076 175.571 175.510 -0.025 0.000 1.097 40 N CA 0.458 53.538 53.050 0.050 0.000 0.973 40 N CB 1.481 39.984 38.487 0.026 0.000 1.153 40 N HN 0.103 nan 8.380 nan 0.000 0.472 41 T N -1.308 113.174 114.554 -0.120 0.000 3.111 41 T HA 0.029 4.400 4.350 0.036 0.000 0.284 41 T C 0.007 174.584 174.700 -0.205 0.000 0.983 41 T CA -0.445 61.579 62.100 -0.127 0.000 0.900 41 T CB -0.056 68.793 68.868 -0.030 0.000 1.132 41 T HN 0.415 nan 8.240 nan 0.000 0.531 42 D N 2.081 122.320 120.400 -0.269 0.000 2.398 42 D HA 0.469 5.131 4.640 0.036 0.000 0.250 42 D C 1.494 177.649 176.300 -0.242 0.000 1.287 42 D CA 0.003 53.892 54.000 -0.185 0.000 0.992 42 D CB 0.719 41.447 40.800 -0.120 0.000 1.071 42 D HN 0.281 nan 8.370 nan 0.000 0.514 43 A N 4.210 126.952 122.820 -0.129 0.000 1.948 43 A HA -0.251 4.091 4.320 0.036 0.000 0.220 43 A C 1.933 179.562 177.584 0.075 0.000 1.177 43 A CA 1.562 53.595 52.037 -0.007 0.000 0.636 43 A CB -0.395 18.627 19.000 0.037 0.000 0.815 43 A HN 0.682 nan 8.150 nan 0.000 0.449 44 E N -1.945 118.299 120.200 0.074 0.000 2.110 44 E HA -0.218 4.154 4.350 0.036 0.000 0.193 44 E C 1.865 178.597 176.600 0.220 0.000 0.988 44 E CA 1.472 57.951 56.400 0.132 0.000 0.804 44 E CB -0.288 29.471 29.700 0.099 0.000 0.745 44 E HN 0.803 nan 8.360 nan 0.000 0.458 45 Y N 0.245 120.564 120.300 0.030 0.000 2.220 45 Y HA -0.169 4.402 4.550 0.035 0.000 0.291 45 Y C 1.716 177.792 175.900 0.294 0.000 1.129 45 Y CA 1.009 59.178 58.100 0.115 0.000 1.161 45 Y CB -0.188 38.271 38.460 -0.002 0.000 0.997 45 Y HN -0.048 nan 8.280 nan 0.000 0.522 46 F N -0.008 120.011 119.950 0.115 0.000 2.171 46 F HA -0.110 4.438 4.527 0.034 0.000 0.300 46 F C 2.615 178.440 175.800 0.043 0.000 1.090 46 F CA 0.769 58.794 58.000 0.041 0.000 1.293 46 F CB -1.560 37.550 39.000 0.183 0.000 1.013 46 F HN 0.143 nan 8.300 nan 0.000 0.486 47 A N -0.576 122.414 122.820 0.283 0.000 1.877 47 A HA -0.266 4.076 4.320 0.036 0.000 0.216 47 A C 2.172 179.866 177.584 0.183 0.000 1.186 47 A CA 1.631 53.799 52.037 0.218 0.000 0.620 47 A CB -1.581 17.543 19.000 0.207 0.000 0.822 47 A HN 0.445 nan 8.150 nan 0.000 0.443 48 Y N 0.698 121.066 120.300 0.113 0.000 2.128 48 Y HA -0.271 4.297 4.550 0.030 0.000 0.284 48 Y C 2.484 178.435 175.900 0.085 0.000 1.154 48 Y CA 2.375 60.566 58.100 0.152 0.000 1.149 48 Y CB -0.520 38.055 38.460 0.191 0.000 0.976 48 Y HN 0.445 nan 8.280 nan 0.000 0.505 49 Q N -0.507 119.207 119.800 -0.143 0.000 2.084 49 Q HA -0.224 4.137 4.340 0.036 0.000 0.202 49 Q C 2.435 178.301 176.000 -0.223 0.000 0.978 49 Q CA 1.941 57.577 55.803 -0.278 0.000 0.844 49 Q CB -0.197 28.379 28.738 -0.271 0.000 0.898 49 Q HN 0.574 nan 8.270 nan 0.000 0.426 50 M N -0.279 119.232 119.600 -0.149 0.000 2.236 50 M HA -0.110 4.392 4.480 0.036 0.000 0.266 50 M C 2.288 178.485 176.300 -0.170 0.000 1.070 50 M CA 0.976 56.155 55.300 -0.202 0.000 1.137 50 M CB 0.005 32.529 32.600 -0.127 0.000 1.378 50 M HN 0.055 nan 8.290 nan 0.000 0.426 51 R N -0.393 120.017 120.500 -0.150 0.000 2.092 51 R HA -0.110 4.252 4.340 0.036 0.000 0.231 51 R C -0.558 175.427 176.300 -0.524 0.000 1.119 51 R CA 1.090 57.011 56.100 -0.299 0.000 0.970 51 R CB 0.210 30.237 30.300 -0.455 0.000 0.864 51 R HN 0.175 nan 8.270 nan 0.000 0.440 52 Y N -0.170 120.059 120.300 -0.118 0.000 2.364 52 Y HA 0.379 4.942 4.550 0.022 0.000 0.340 52 Y C -0.715 175.113 175.900 -0.121 0.000 0.975 52 Y CA -1.361 56.662 58.100 -0.129 0.000 1.089 52 Y CB 1.736 40.056 38.460 -0.235 0.000 1.192 52 Y HN -0.056 nan 8.280 nan 0.000 0.454 53 D N 1.500 121.962 120.400 0.104 0.000 2.686 53 D HA 0.163 4.824 4.640 0.036 0.000 0.249 53 D C 0.125 176.457 176.300 0.054 0.000 1.260 53 D CA -0.109 53.938 54.000 0.078 0.000 0.910 53 D CB 2.102 42.981 40.800 0.132 0.000 1.323 53 D HN 0.634 nan 8.370 nan 0.000 0.561 54 T N 1.663 116.237 114.554 0.033 0.000 2.720 54 T HA -0.113 4.258 4.350 0.036 0.000 0.268 54 T C 1.905 176.572 174.700 -0.056 0.000 1.037 54 T CA 1.921 64.023 62.100 0.004 0.000 1.144 54 T CB 0.136 69.015 68.868 0.018 0.000 0.864 54 T HN 0.504 nan 8.240 nan 0.000 0.444 55 V N -0.824 119.020 119.914 -0.117 0.000 2.500 55 V HA 0.070 4.211 4.120 0.036 0.000 0.243 55 V C 1.915 177.741 176.094 -0.445 0.000 1.039 55 V CA 1.065 63.179 62.300 -0.310 0.000 1.053 55 V CB -0.769 30.802 31.823 -0.421 0.000 0.695 55 V HN 0.480 nan 8.190 nan 0.000 0.463 56 H N 1.577 120.576 119.070 -0.118 0.000 2.539 56 H HA 0.478 5.055 4.556 0.035 0.000 0.269 56 H C 1.422 176.658 175.328 -0.154 0.000 0.980 56 H CA 0.797 56.699 56.048 -0.244 0.000 1.152 56 H CB 0.193 29.746 29.762 -0.350 0.000 1.407 56 H HN 0.722 nan 8.280 nan 0.000 0.564 57 G N 1.429 110.227 108.800 -0.003 0.000 2.698 57 G HA2 -0.247 3.734 3.960 0.036 0.000 0.225 57 G HA3 -0.247 3.734 3.960 0.036 0.000 0.225 57 G C -0.801 174.144 174.900 0.075 0.000 1.345 57 G CA -0.839 44.273 45.100 0.019 0.000 0.871 57 G HN 0.220 nan 8.290 nan 0.000 0.540 58 K N -0.546 119.898 120.400 0.073 0.000 2.298 58 K HA 0.517 4.859 4.320 0.036 0.000 0.280 58 K C 0.455 177.121 176.600 0.110 0.000 1.032 58 K CA -0.457 55.868 56.287 0.063 0.000 0.958 58 K CB 0.483 33.004 32.500 0.036 0.000 0.978 58 K HN 0.477 nan 8.250 nan 0.000 0.472 59 F N 3.330 123.235 119.950 -0.075 0.000 2.602 59 F HA -0.059 4.489 4.527 0.035 0.000 0.367 59 F C 1.275 177.027 175.800 -0.080 0.000 1.126 59 F CA -0.509 57.472 58.000 -0.032 0.000 1.321 59 F CB 0.580 39.580 39.000 0.001 0.000 1.094 59 F HN 0.570 nan 8.300 nan 0.000 0.594 60 K N 4.172 124.377 120.400 -0.324 0.000 2.444 60 K HA 0.037 4.379 4.320 0.036 0.000 0.193 60 K C -0.676 175.452 176.600 -0.787 0.000 1.024 60 K CA 0.429 56.409 56.287 -0.511 0.000 1.077 60 K CB -0.141 32.056 32.500 -0.505 0.000 0.833 60 K HN 0.537 nan 8.250 nan 0.000 0.517 61 Y N 1.580 121.375 120.300 -0.842 0.000 2.487 61 Y HA 0.231 4.801 4.550 0.034 0.000 0.337 61 Y C 0.020 175.711 175.900 -0.349 0.000 1.076 61 Y CA -1.384 56.345 58.100 -0.618 0.000 1.115 61 Y CB 1.598 39.628 38.460 -0.717 0.000 1.235 61 Y HN -0.001 nan 8.280 nan 0.000 0.468 62 E N 1.303 121.527 120.200 0.040 0.000 2.354 62 E HA 0.389 4.761 4.350 0.036 0.000 0.269 62 E C -1.529 175.160 176.600 0.148 0.000 1.036 62 E CA -0.379 56.064 56.400 0.073 0.000 0.876 62 E CB 0.884 30.621 29.700 0.061 0.000 1.009 62 E HN 0.379 nan 8.360 nan 0.000 0.416 63 V N 4.221 124.247 119.914 0.186 0.000 2.448 63 V HA 0.374 4.516 4.120 0.036 0.000 0.295 63 V C 0.137 176.328 176.094 0.161 0.000 1.025 63 V CA -0.624 61.814 62.300 0.229 0.000 0.859 63 V CB 1.357 33.360 31.823 0.300 0.000 0.988 63 V HN 0.892 nan 8.190 nan 0.000 0.431 64 T N 0.512 115.150 114.554 0.140 0.000 2.888 64 T HA 0.881 5.252 4.350 0.036 0.000 0.288 64 T C -0.207 174.556 174.700 0.106 0.000 1.063 64 T CA -0.505 61.661 62.100 0.111 0.000 1.010 64 T CB 2.237 71.156 68.868 0.085 0.000 1.214 64 T HN 0.783 nan 8.240 nan 0.000 0.533 65 T N -1.441 113.166 114.554 0.087 0.000 2.901 65 T HA 0.877 5.248 4.350 0.036 0.000 0.293 65 T C -0.359 174.372 174.700 0.051 0.000 1.084 65 T CA -0.639 61.506 62.100 0.074 0.000 1.008 65 T CB 1.625 70.540 68.868 0.079 0.000 1.170 65 T HN 1.135 nan 8.240 nan 0.000 0.509 66 T N -1.407 113.169 114.554 0.037 0.000 2.647 66 T HA 0.709 5.081 4.350 0.036 0.000 0.295 66 T C -1.518 173.191 174.700 0.015 0.000 1.126 66 T CA -1.315 60.800 62.100 0.024 0.000 1.040 66 T CB 1.481 70.359 68.868 0.016 0.000 1.472 66 T HN 0.967 nan 8.240 nan 0.000 0.500 67 K N 0.281 120.687 120.400 0.009 0.000 2.259 67 K HA 0.548 4.890 4.320 0.036 0.000 0.252 67 K C 0.835 177.434 176.600 -0.002 0.000 0.936 67 K CA -0.685 55.604 56.287 0.003 0.000 0.810 67 K CB 1.916 34.417 32.500 0.002 0.000 1.143 67 K HN 0.673 nan 8.250 nan 0.000 0.427 68 S N 0.905 116.602 115.700 -0.005 0.000 2.382 68 S HA -0.136 4.356 4.470 0.036 0.000 0.228 68 S C 0.983 175.579 174.600 -0.007 0.000 1.027 68 S CA 0.908 59.103 58.200 -0.009 0.000 0.991 68 S CB -0.402 62.792 63.200 -0.010 0.000 0.823 68 S HN 0.837 nan 8.310 nan 0.000 0.469 69 S N -0.213 115.484 115.700 -0.006 0.000 2.579 69 S HA 0.581 5.072 4.470 0.036 0.000 0.272 69 S C -2.894 171.704 174.600 -0.003 0.000 1.141 69 S CA -1.388 56.809 58.200 -0.005 0.000 0.843 69 S CB 1.524 64.721 63.200 -0.006 0.000 1.122 69 S HN -0.109 nan 8.310 nan 0.000 0.468 70 P HA -0.181 nan 4.420 nan 0.000 0.217 70 P C 1.775 179.074 177.300 -0.002 0.000 1.151 70 P CA 2.253 65.352 63.100 -0.001 0.000 0.849 70 P CB -0.096 31.603 31.700 -0.001 0.000 0.787 71 S N -1.238 114.461 115.700 -0.003 0.000 2.382 71 S HA -0.092 4.400 4.470 0.036 0.000 0.228 71 S C 1.186 175.784 174.600 -0.005 0.000 1.027 71 S CA 0.570 58.767 58.200 -0.004 0.000 0.991 71 S CB -1.725 61.472 63.200 -0.005 0.000 0.823 71 S HN -0.071 nan 8.310 nan 0.000 0.469 72 V N 3.541 123.452 119.914 -0.005 0.000 2.885 72 V HA -0.038 4.104 4.120 0.036 0.000 0.230 72 V C 2.003 178.094 176.094 -0.005 0.000 1.023 72 V CA 0.335 62.631 62.300 -0.006 0.000 1.222 72 V CB -2.396 29.424 31.823 -0.005 0.000 1.062 72 V HN 0.643 nan 8.190 nan 0.000 0.494 73 A N 4.382 127.198 122.820 -0.007 0.000 1.879 73 A HA -0.260 4.081 4.320 0.036 0.000 0.222 73 A C 1.469 179.049 177.584 -0.006 0.000 1.368 73 A CA 1.947 53.980 52.037 -0.007 0.000 0.707 73 A CB -0.308 18.686 19.000 -0.010 0.000 0.846 73 A HN 0.661 nan 8.150 nan 0.000 0.468 74 K N 1.132 121.526 120.400 -0.010 0.000 2.276 74 K HA 0.242 4.584 4.320 0.036 0.000 0.283 74 K C -0.968 175.627 176.600 -0.008 0.000 1.044 74 K CA -0.297 55.983 56.287 -0.012 0.000 0.944 74 K CB 0.387 32.873 32.500 -0.023 0.000 1.012 74 K HN 0.366 nan 8.250 nan 0.000 0.472 75 D N 2.197 122.597 120.400 0.001 0.000 2.478 75 D HA -0.065 4.596 4.640 0.036 0.000 0.234 75 D C 0.243 176.543 176.300 -0.000 0.000 1.154 75 D CA 0.668 54.672 54.000 0.008 0.000 0.874 75 D CB 0.765 41.579 40.800 0.023 0.000 1.198 75 D HN 0.649 nan 8.370 nan 0.000 0.455 76 D N -1.250 119.152 120.400 0.003 0.000 2.556 76 D HA 0.031 4.693 4.640 0.036 0.000 0.237 76 D C -0.533 175.775 176.300 0.014 0.000 1.296 76 D CA -0.224 53.777 54.000 0.002 0.000 0.807 76 D CB 0.048 40.845 40.800 -0.005 0.000 1.084 76 D HN 0.075 nan 8.370 nan 0.000 0.510 77 T N 1.027 115.592 114.554 0.019 0.000 2.881 77 T HA 0.445 4.817 4.350 0.036 0.000 0.290 77 T C -0.880 173.842 174.700 0.036 0.000 1.000 77 T CA -0.647 61.461 62.100 0.014 0.000 0.978 77 T CB 2.065 70.932 68.868 -0.001 0.000 0.997 77 T HN -0.085 nan 8.240 nan 0.000 0.443 78 L N 3.248 124.490 121.223 0.033 0.000 2.343 78 L HA 0.692 5.054 4.340 0.036 0.000 0.275 78 L C -0.520 176.391 176.870 0.068 0.000 1.056 78 L CA -0.672 54.205 54.840 0.062 0.000 0.804 78 L CB 1.651 43.727 42.059 0.028 0.000 1.203 78 L HN 0.468 nan 8.230 nan 0.000 0.440 79 V N 4.182 124.161 119.914 0.109 0.000 2.447 79 V HA 0.454 4.595 4.120 0.036 0.000 0.292 79 V C -0.573 175.621 176.094 0.166 0.000 1.021 79 V CA -0.683 61.685 62.300 0.112 0.000 0.850 79 V CB 1.926 33.792 31.823 0.072 0.000 1.005 79 V HN 0.397 nan 8.190 nan 0.000 0.426 80 V N 4.942 124.985 119.914 0.215 0.000 2.376 80 V HA 0.502 4.644 4.120 0.036 0.000 0.287 80 V C 0.277 176.416 176.094 0.074 0.000 1.015 80 V CA -0.691 61.729 62.300 0.200 0.000 0.834 80 V CB 1.406 33.444 31.823 0.358 0.000 1.001 80 V HN 0.973 nan 8.190 nan 0.000 0.428 81 N N 4.009 122.706 118.700 -0.004 0.000 2.738 81 N HA -0.190 4.572 4.740 0.036 0.000 0.249 81 N C 1.248 176.759 175.510 0.002 0.000 1.047 81 N CA 1.388 54.396 53.050 -0.070 0.000 0.707 81 N CB -1.100 37.243 38.487 -0.240 0.000 0.937 81 N HN 1.481 nan 8.380 nan 0.000 0.545 82 G N -0.879 107.943 108.800 0.038 0.000 2.225 82 G HA2 -0.391 3.591 3.960 0.036 0.000 0.272 82 G HA3 -0.391 3.591 3.960 0.036 0.000 0.272 82 G C -0.005 174.934 174.900 0.065 0.000 0.996 82 G CA 1.220 46.347 45.100 0.044 0.000 0.710 82 G HN 0.950 nan 8.290 nan 0.000 0.522 83 H N 0.142 119.220 119.070 0.012 0.000 2.580 83 H HA 0.664 5.241 4.556 0.035 0.000 0.322 83 H C 0.731 176.089 175.328 0.050 0.000 1.082 83 H CA -0.528 55.537 56.048 0.028 0.000 1.383 83 H CB 0.510 30.291 29.762 0.032 0.000 1.450 83 H HN 0.307 nan 8.280 nan 0.000 0.505 84 R N 4.546 124.787 120.500 -0.432 0.000 2.312 84 R HA 0.385 4.747 4.340 0.036 0.000 0.311 84 R C -0.822 175.341 176.300 -0.228 0.000 1.004 84 R CA -0.696 55.270 56.100 -0.222 0.000 0.902 84 R CB 0.936 31.141 30.300 -0.159 0.000 1.073 84 R HN 0.521 nan 8.270 nan 0.000 0.457 85 I N 3.856 124.389 120.570 -0.061 0.000 2.418 85 I HA 0.184 4.376 4.170 0.036 0.000 0.287 85 I C -0.716 175.366 176.117 -0.059 0.000 1.008 85 I CA -0.763 60.509 61.300 -0.048 0.000 1.104 85 I CB 1.581 39.526 38.000 -0.092 0.000 1.264 85 I HN 0.351 nan 8.210 nan 0.000 0.438 86 L N 6.980 128.177 121.223 -0.042 0.000 2.380 86 L HA 0.389 4.751 4.340 0.036 0.000 0.273 86 L C -0.559 176.300 176.870 -0.019 0.000 1.138 86 L CA 0.307 55.133 54.840 -0.023 0.000 0.832 86 L CB 0.600 42.652 42.059 -0.013 0.000 1.124 86 L HN 0.695 nan 8.230 nan 0.000 0.454 87 C N 5.871 125.180 119.300 0.015 0.000 2.246 87 C HA 0.541 5.023 4.460 0.036 0.000 0.329 87 C C 0.327 175.347 174.990 0.051 0.000 1.221 87 C CA -0.966 58.096 59.018 0.074 0.000 1.697 87 C CB -0.285 27.552 27.740 0.162 0.000 2.312 87 C HN 0.687 nan 8.230 nan 0.000 0.509 88 V N 3.438 123.374 119.914 0.038 0.000 2.612 88 V HA 0.599 4.741 4.120 0.036 0.000 0.301 88 V C -0.080 176.034 176.094 0.032 0.000 1.046 88 V CA -0.650 61.651 62.300 0.003 0.000 0.946 88 V CB 1.481 33.267 31.823 -0.062 0.000 1.003 88 V HN 0.779 nan 8.190 nan 0.000 0.459 89 K N 4.621 125.029 120.400 0.012 0.000 2.447 89 K HA 0.496 4.838 4.320 0.036 0.000 0.281 89 K C 0.303 176.918 176.600 0.024 0.000 1.031 89 K CA 0.913 57.216 56.287 0.027 0.000 1.019 89 K CB 0.188 32.691 32.500 0.006 0.000 0.918 89 K HN 1.219 nan 8.250 nan 0.000 0.476 90 A N 4.581 127.445 122.820 0.072 0.000 2.520 90 A HA 0.098 4.440 4.320 0.036 0.000 0.235 90 A C -0.310 177.313 177.584 0.064 0.000 1.065 90 A CA 0.077 52.171 52.037 0.096 0.000 0.764 90 A CB 0.191 19.277 19.000 0.144 0.000 1.002 90 A HN 0.721 nan 8.150 nan 0.000 0.502 91 Q N -0.014 119.826 119.800 0.066 0.000 2.348 91 Q HA 0.289 4.651 4.340 0.036 0.000 0.271 91 Q C 1.042 177.100 176.000 0.097 0.000 1.067 91 Q CA -0.737 55.088 55.803 0.037 0.000 0.839 91 Q CB 1.782 30.499 28.738 -0.034 0.000 1.354 91 Q HN 0.906 nan 8.270 nan 0.000 0.447 92 R N 1.419 121.967 120.500 0.079 0.000 2.105 92 R HA -0.088 4.273 4.340 0.036 0.000 0.239 92 R C -0.432 175.942 176.300 0.123 0.000 1.135 92 R CA 1.317 57.489 56.100 0.119 0.000 0.967 92 R CB 0.292 30.637 30.300 0.076 0.000 0.861 92 R HN 0.565 nan 8.270 nan 0.000 0.442 93 N N 0.012 118.717 118.700 0.009 0.000 2.372 93 N HA 0.184 4.946 4.740 0.036 0.000 0.285 93 N C -2.337 173.044 175.510 -0.216 0.000 1.008 93 N CA -1.697 51.293 53.050 -0.099 0.000 0.880 93 N CB 2.165 40.609 38.487 -0.073 0.000 1.239 93 N HN -0.122 nan 8.380 nan 0.000 0.484 94 P HA -0.193 nan 4.420 nan 0.000 0.218 94 P C 0.984 178.134 177.300 -0.251 0.000 1.148 94 P CA 0.964 63.758 63.100 -0.510 0.000 0.822 94 P CB 0.238 31.247 31.700 -1.152 0.000 0.784 95 A N -0.240 122.460 122.820 -0.200 0.000 2.070 95 A HA -0.183 4.158 4.320 0.036 0.000 0.220 95 A C 1.650 179.182 177.584 -0.086 0.000 1.159 95 A CA 1.726 53.705 52.037 -0.096 0.000 0.656 95 A CB -1.093 17.858 19.000 -0.082 0.000 0.800 95 A HN 0.111 nan 8.150 nan 0.000 0.453 96 D N -0.425 119.907 120.400 -0.113 0.000 2.340 96 D HA 0.121 4.783 4.640 0.036 0.000 0.220 96 D C 0.221 176.420 176.300 -0.169 0.000 1.039 96 D CA -0.004 53.931 54.000 -0.109 0.000 0.866 96 D CB 0.063 40.812 40.800 -0.086 0.000 0.913 96 D HN 0.167 nan 8.370 nan 0.000 0.523 97 L N 2.084 123.157 121.223 -0.250 0.000 2.417 97 L HA 0.145 4.507 4.340 0.036 0.000 0.268 97 L C -1.585 174.980 176.870 -0.507 0.000 1.158 97 L CA -1.054 53.492 54.840 -0.490 0.000 0.819 97 L CB 0.392 41.959 42.059 -0.819 0.000 1.112 97 L HN -0.127 nan 8.230 nan 0.000 0.458 98 P HA 0.044 nan 4.420 nan 0.000 0.227 98 P C 0.630 177.835 177.300 -0.158 0.000 1.801 98 P CA -0.060 62.874 63.100 -0.277 0.000 0.971 98 P CB -0.252 31.330 31.700 -0.196 0.000 1.653 99 W N 0.635 121.944 121.300 0.014 0.000 2.363 99 W HA -0.096 4.585 4.660 0.035 0.000 0.296 99 W C 2.469 178.988 176.519 0.000 0.000 1.212 99 W CA 0.829 58.180 57.345 0.009 0.000 1.260 99 W CB -1.225 28.244 29.460 0.014 0.000 1.131 99 W HN 0.118 nan 8.180 nan 0.000 0.530 100 G N 0.763 109.692 108.800 0.215 0.000 2.433 100 G HA2 -0.315 3.667 3.960 0.036 0.000 0.216 100 G HA3 -0.315 3.667 3.960 0.036 0.000 0.216 100 G C 1.369 176.319 174.900 0.083 0.000 1.186 100 G CA 1.391 46.561 45.100 0.117 0.000 0.779 100 G HN 0.210 nan 8.290 nan 0.000 0.543 101 K N -0.542 119.891 120.400 0.056 0.000 2.034 101 K HA -0.106 4.236 4.320 0.036 0.000 0.214 101 K C 2.332 178.960 176.600 0.045 0.000 1.051 101 K CA 1.283 57.589 56.287 0.031 0.000 0.931 101 K CB -0.279 32.221 32.500 0.001 0.000 0.715 101 K HN 0.201 nan 8.250 nan 0.000 0.446 102 L N -0.401 120.866 121.223 0.073 0.000 2.291 102 L HA 0.100 4.461 4.340 0.036 0.000 0.214 102 L C 1.540 178.476 176.870 0.109 0.000 1.120 102 L CA 1.817 56.713 54.840 0.094 0.000 0.799 102 L CB -0.441 41.700 42.059 0.137 0.000 0.925 102 L HN 0.632 nan 8.230 nan 0.000 0.446 103 G N -1.257 107.613 108.800 0.117 0.000 2.141 103 G HA2 -0.246 3.735 3.960 0.036 0.000 0.242 103 G HA3 -0.246 3.735 3.960 0.036 0.000 0.242 103 G C 0.384 175.342 174.900 0.096 0.000 0.982 103 G CA 0.151 45.305 45.100 0.091 0.000 0.662 103 G HN 0.121 nan 8.290 nan 0.000 0.527 104 V N 0.812 120.813 119.914 0.145 0.000 2.540 104 V HA 0.211 4.353 4.120 0.036 0.000 0.297 104 V C 1.490 177.565 176.094 -0.031 0.000 1.024 104 V CA 1.622 63.968 62.300 0.078 0.000 1.105 104 V CB 1.475 33.373 31.823 0.124 0.000 0.938 104 V HN 0.589 nan 8.190 nan 0.000 0.482 105 E N 3.888 124.054 120.200 -0.057 0.000 2.244 105 E HA 0.053 4.425 4.350 0.036 0.000 0.196 105 E C -0.365 175.962 176.600 -0.454 0.000 0.939 105 E CA 0.064 56.340 56.400 -0.207 0.000 0.884 105 E CB 0.372 29.987 29.700 -0.142 0.000 0.850 105 E HN 0.698 nan 8.360 nan 0.000 0.481 106 Y N 0.507 120.691 120.300 -0.193 0.000 2.331 106 Y HA 0.384 4.956 4.550 0.036 0.000 0.338 106 Y C -0.373 175.293 175.900 -0.390 0.000 0.992 106 Y CA -0.863 57.097 58.100 -0.233 0.000 1.121 106 Y CB 1.950 40.309 38.460 -0.169 0.000 1.184 106 Y HN -0.167 nan 8.280 nan 0.000 0.469 107 V N 5.896 125.585 119.914 -0.376 0.000 2.417 107 V HA 0.538 4.679 4.120 0.036 0.000 0.291 107 V C -0.598 175.294 176.094 -0.336 0.000 1.024 107 V CA -0.775 61.158 62.300 -0.610 0.000 0.861 107 V CB 0.873 32.004 31.823 -1.153 0.000 0.985 107 V HN 0.712 nan 8.190 nan 0.000 0.436 108 I N 5.821 126.244 120.570 -0.245 0.000 2.291 108 I HA 0.354 4.545 4.170 0.036 0.000 0.290 108 I C -0.034 176.043 176.117 -0.067 0.000 1.050 108 I CA -0.233 61.000 61.300 -0.112 0.000 1.245 108 I CB 1.207 39.168 38.000 -0.064 0.000 1.405 108 I HN 0.694 nan 8.210 nan 0.000 0.478 109 E N 5.475 125.657 120.200 -0.029 0.000 2.044 109 E HA 0.158 4.530 4.350 0.036 0.000 0.282 109 E C 0.327 177.017 176.600 0.150 0.000 1.031 109 E CA -0.303 56.155 56.400 0.097 0.000 0.824 109 E CB 0.695 30.497 29.700 0.170 0.000 1.076 109 E HN 0.535 nan 8.360 nan 0.000 0.395 110 S N 1.336 117.136 115.700 0.166 0.000 2.846 110 S HA 0.019 4.511 4.470 0.036 0.000 0.249 110 S C 1.120 175.801 174.600 0.135 0.000 1.028 110 S CA 0.145 58.429 58.200 0.139 0.000 1.043 110 S CB -0.198 63.070 63.200 0.114 0.000 0.990 110 S HN 0.461 nan 8.310 nan 0.000 0.564 111 T N -2.067 112.588 114.554 0.169 0.000 2.985 111 T HA 0.366 4.737 4.350 0.036 0.000 0.266 111 T C 1.906 176.624 174.700 0.030 0.000 1.076 111 T CA 1.132 63.297 62.100 0.108 0.000 1.135 111 T CB -0.720 68.219 68.868 0.118 0.000 0.890 111 T HN 1.342 nan 8.240 nan 0.000 0.480 112 G N 0.813 109.632 108.800 0.031 0.000 2.205 112 G HA2 -0.228 3.754 3.960 0.036 0.000 0.261 112 G HA3 -0.228 3.754 3.960 0.036 0.000 0.261 112 G C 0.588 175.429 174.900 -0.100 0.000 0.980 112 G CA 0.376 45.470 45.100 -0.011 0.000 0.632 112 G HN 0.493 nan 8.290 nan 0.000 0.533 113 L N -0.884 120.177 121.223 -0.269 0.000 2.375 113 L HA 0.479 4.841 4.340 0.036 0.000 0.215 113 L C 1.232 177.715 176.870 -0.645 0.000 1.108 113 L CA 1.077 55.570 54.840 -0.578 0.000 0.830 113 L CB -0.250 41.135 42.059 -1.123 0.000 0.959 113 L HN 0.231 nan 8.230 nan 0.000 0.457 114 F N -1.967 118.037 119.950 0.090 0.000 2.879 114 F HA 0.281 4.829 4.527 0.036 0.000 0.354 114 F C 1.636 177.492 175.800 0.094 0.000 1.291 114 F CA -0.360 57.695 58.000 0.091 0.000 1.238 114 F CB -0.749 38.321 39.000 0.117 0.000 1.005 114 F HN -0.256 nan 8.300 nan 0.000 0.508 115 T N 0.299 114.949 114.554 0.159 0.000 3.035 115 T HA 0.118 4.489 4.350 0.036 0.000 0.268 115 T C 1.267 176.035 174.700 0.114 0.000 1.109 115 T CA 0.602 62.776 62.100 0.123 0.000 1.119 115 T CB -0.147 68.762 68.868 0.069 0.000 0.900 115 T HN 0.306 nan 8.240 nan 0.000 0.503 116 A N 1.588 124.480 122.820 0.120 0.000 2.491 116 A HA 0.252 4.594 4.320 0.036 0.000 0.261 116 A C 1.544 179.198 177.584 0.116 0.000 1.101 116 A CA -0.181 51.918 52.037 0.103 0.000 0.772 116 A CB 0.170 19.228 19.000 0.096 0.000 1.043 116 A HN 0.406 nan 8.150 nan 0.000 0.501 117 K N 2.791 123.247 120.400 0.094 0.000 2.059 117 K HA -0.236 4.106 4.320 0.036 0.000 0.212 117 K C 1.801 178.459 176.600 0.096 0.000 1.050 117 K CA 1.962 58.307 56.287 0.097 0.000 0.927 117 K CB -0.229 32.319 32.500 0.081 0.000 0.714 117 K HN 0.789 nan 8.250 nan 0.000 0.447 118 A N 0.294 123.162 122.820 0.081 0.000 2.121 118 A HA 0.016 4.358 4.320 0.036 0.000 0.218 118 A C 2.109 179.729 177.584 0.059 0.000 1.154 118 A CA 1.505 53.581 52.037 0.065 0.000 0.679 118 A CB -0.452 18.581 19.000 0.054 0.000 0.795 118 A HN 0.516 nan 8.150 nan 0.000 0.458 119 A N -0.266 122.611 122.820 0.094 0.000 1.903 119 A HA 0.352 4.694 4.320 0.036 0.000 0.213 119 A C 2.406 179.999 177.584 0.015 0.000 1.185 119 A CA 1.406 53.509 52.037 0.109 0.000 0.628 119 A CB -0.814 18.352 19.000 0.277 0.000 0.830 119 A HN 0.919 nan 8.150 nan 0.000 0.446 120 A N 0.192 123.080 122.820 0.114 0.000 2.015 120 A HA -0.095 4.247 4.320 0.036 0.000 0.219 120 A C 1.709 179.356 177.584 0.105 0.000 1.163 120 A CA 1.394 53.523 52.037 0.153 0.000 0.646 120 A CB -0.501 18.650 19.000 0.251 0.000 0.806 120 A HN 0.623 nan 8.150 nan 0.000 0.448 121 E N -0.229 120.012 120.200 0.068 0.000 2.333 121 E HA -0.094 4.278 4.350 0.036 0.000 0.198 121 E C 1.916 178.517 176.600 0.002 0.000 1.007 121 E CA 0.418 56.853 56.400 0.058 0.000 0.845 121 E CB -0.321 29.413 29.700 0.056 0.000 0.766 121 E HN 0.637 nan 8.360 nan 0.000 0.507 122 G N 1.300 110.039 108.800 -0.101 0.000 2.442 122 G HA2 -0.293 3.689 3.960 0.036 0.000 0.219 122 G HA3 -0.293 3.689 3.960 0.036 0.000 0.219 122 G C 1.211 176.050 174.900 -0.101 0.000 1.141 122 G CA 0.803 45.805 45.100 -0.163 0.000 0.763 122 G HN 0.334 nan 8.290 nan 0.000 0.554 123 H N -0.129 118.967 119.070 0.044 0.000 2.390 123 H HA -0.056 4.522 4.556 0.036 0.000 0.298 123 H C 2.636 178.052 175.328 0.146 0.000 1.106 123 H CA 1.101 57.260 56.048 0.185 0.000 1.297 123 H CB -0.263 29.554 29.762 0.092 0.000 1.375 123 H HN 0.187 nan 8.280 nan 0.000 0.509 124 L N 0.612 121.929 121.223 0.156 0.000 2.017 124 L HA -0.135 4.227 4.340 0.036 0.000 0.208 124 L C 2.692 179.604 176.870 0.069 0.000 1.073 124 L CA 1.317 56.204 54.840 0.078 0.000 0.745 124 L CB -0.881 41.200 42.059 0.037 0.000 0.894 124 L HN 0.082 nan 8.230 nan 0.000 0.432 125 R N 0.105 120.635 120.500 0.050 0.000 2.120 125 R HA -0.093 4.269 4.340 0.036 0.000 0.234 125 R C 2.134 178.468 176.300 0.056 0.000 1.123 125 R CA 1.338 57.457 56.100 0.030 0.000 0.975 125 R CB -1.092 29.207 30.300 -0.000 0.000 0.866 125 R HN 0.364 nan 8.270 nan 0.000 0.446 126 G N -1.886 106.981 108.800 0.113 0.000 2.535 126 G HA2 0.028 4.010 3.960 0.036 0.000 0.218 126 G HA3 0.028 4.010 3.960 0.036 0.000 0.218 126 G C 0.954 175.983 174.900 0.215 0.000 1.122 126 G CA 0.826 46.015 45.100 0.148 0.000 0.769 126 G HN 0.638 nan 8.290 nan 0.000 0.549 127 G N -1.764 107.153 108.800 0.194 0.000 2.211 127 G HA2 0.186 4.167 3.960 0.036 0.000 0.201 127 G HA3 0.186 4.167 3.960 0.036 0.000 0.201 127 G C 0.516 175.492 174.900 0.127 0.000 0.997 127 G CA 0.312 45.502 45.100 0.149 0.000 0.652 127 G HN 1.249 nan 8.290 nan 0.000 0.500 128 A N -0.081 122.817 122.820 0.130 0.000 2.346 128 A HA 0.777 5.119 4.320 0.036 0.000 0.252 128 A C 1.248 178.770 177.584 -0.102 0.000 1.089 128 A CA 0.766 52.758 52.037 -0.077 0.000 0.797 128 A CB 0.356 19.186 19.000 -0.284 0.000 1.047 128 A HN 0.395 nan 8.150 nan 0.000 0.494 129 R N -0.491 119.887 120.500 -0.203 0.000 2.250 129 R HA 0.163 4.525 4.340 0.036 0.000 0.194 129 R C -0.387 175.812 176.300 -0.169 0.000 0.927 129 R CA 0.425 56.409 56.100 -0.193 0.000 1.052 129 R CB 0.251 30.404 30.300 -0.245 0.000 1.055 129 R HN 0.484 nan 8.270 nan 0.000 0.537 130 K N 0.893 121.138 120.400 -0.259 0.000 2.502 130 K HA 0.438 4.780 4.320 0.036 0.000 0.257 130 K C -1.239 175.292 176.600 -0.115 0.000 0.938 130 K CA -0.737 55.472 56.287 -0.129 0.000 0.819 130 K CB 3.094 35.484 32.500 -0.183 0.000 1.333 130 K HN -0.233 nan 8.250 nan 0.000 0.434 131 V N 1.529 121.438 119.914 -0.008 0.000 2.577 131 V HA 0.389 4.530 4.120 0.036 0.000 0.303 131 V C -0.520 175.583 176.094 0.014 0.000 1.042 131 V CA -1.033 61.250 62.300 -0.029 0.000 0.872 131 V CB 2.072 33.916 31.823 0.035 0.000 0.998 131 V HN 0.425 nan 8.190 nan 0.000 0.423 132 V N 6.098 126.001 119.914 -0.018 0.000 2.347 132 V HA 0.456 4.598 4.120 0.036 0.000 0.280 132 V C 0.021 176.121 176.094 0.010 0.000 1.021 132 V CA -0.354 61.939 62.300 -0.012 0.000 0.847 132 V CB 1.580 33.371 31.823 -0.053 0.000 0.990 132 V HN 0.696 nan 8.190 nan 0.000 0.444 133 I N 4.568 125.167 120.570 0.050 0.000 2.337 133 I HA 0.157 4.349 4.170 0.036 0.000 0.291 133 I C 1.074 177.251 176.117 0.101 0.000 1.046 133 I CA 0.094 61.449 61.300 0.092 0.000 1.324 133 I CB 1.520 39.587 38.000 0.112 0.000 1.409 133 I HN 0.712 nan 8.210 nan 0.000 0.494 134 S N 5.326 121.103 115.700 0.127 0.000 3.456 134 S HA 0.625 5.116 4.470 0.036 0.000 0.229 134 S C 0.070 174.851 174.600 0.301 0.000 1.416 134 S CA -0.400 57.941 58.200 0.235 0.000 1.197 134 S CB -0.303 63.022 63.200 0.208 0.000 1.201 134 S HN 0.749 nan 8.310 nan 0.000 0.479 135 A N 0.962 123.912 122.820 0.217 0.000 2.566 135 A HA 0.748 5.089 4.320 0.036 0.000 0.290 135 A C -3.349 174.292 177.584 0.095 0.000 1.071 135 A CA -1.610 50.496 52.037 0.116 0.000 0.658 135 A CB 0.107 19.145 19.000 0.065 0.000 1.285 135 A HN 0.311 nan 8.150 nan 0.000 0.427 136 P HA 0.397 nan 4.420 nan 0.000 0.266 136 P C -0.274 177.053 177.300 0.046 0.000 1.195 136 P CA 0.591 63.715 63.100 0.040 0.000 0.768 136 P CB 0.819 32.527 31.700 0.013 0.000 0.838 137 A N 2.546 125.393 122.820 0.046 0.000 2.313 137 A HA 0.761 5.103 4.320 0.036 0.000 0.323 137 A C 0.004 177.613 177.584 0.042 0.000 1.133 137 A CA -0.279 51.790 52.037 0.054 0.000 0.847 137 A CB 0.934 19.971 19.000 0.062 0.000 1.308 137 A HN 0.539 nan 8.150 nan 0.000 0.475 138 S N -1.185 114.544 115.700 0.048 0.000 2.726 138 S HA 0.725 5.216 4.470 0.036 0.000 0.308 138 S C 0.568 175.196 174.600 0.047 0.000 1.115 138 S CA -0.002 58.222 58.200 0.040 0.000 0.965 138 S CB 1.170 64.391 63.200 0.035 0.000 1.145 138 S HN 2.639 nan 8.310 nan 0.000 0.532 139 G N -0.589 108.235 108.800 0.040 0.000 2.182 139 G HA2 0.295 4.277 3.960 0.036 0.000 0.248 139 G HA3 0.295 4.277 3.960 0.036 0.000 0.248 139 G C 1.139 176.064 174.900 0.043 0.000 1.042 139 G CA 0.456 45.582 45.100 0.042 0.000 0.775 139 G HN 2.423 nan 8.290 nan 0.000 0.501 140 G N -1.913 106.909 108.800 0.036 0.000 2.143 140 G HA2 0.200 4.181 3.960 0.036 0.000 0.249 140 G HA3 0.200 4.181 3.960 0.036 0.000 0.249 140 G C 0.842 175.765 174.900 0.037 0.000 0.981 140 G CA 1.073 46.194 45.100 0.036 0.000 0.665 140 G HN 2.341 nan 8.290 nan 0.000 0.528 141 A N -0.191 122.652 122.820 0.039 0.000 2.477 141 A HA 0.617 4.958 4.320 0.036 0.000 0.246 141 A C 0.664 178.245 177.584 -0.005 0.000 1.078 141 A CA 0.837 52.895 52.037 0.035 0.000 0.770 141 A CB 0.406 19.437 19.000 0.051 0.000 1.011 141 A HN 0.919 nan 8.150 nan 0.000 0.494 142 K N 1.761 122.128 120.400 -0.055 0.000 2.368 142 K HA 0.262 4.603 4.320 0.036 0.000 0.282 142 K C -0.383 176.157 176.600 -0.098 0.000 1.035 142 K CA 0.566 56.757 56.287 -0.160 0.000 0.973 142 K CB 0.219 32.412 32.500 -0.511 0.000 0.957 142 K HN 0.566 nan 8.250 nan 0.000 0.474 143 T N 5.936 120.446 114.554 -0.073 0.000 2.749 143 T HA 0.395 4.767 4.350 0.036 0.000 0.287 143 T C -0.503 174.169 174.700 -0.046 0.000 0.970 143 T CA -0.581 61.497 62.100 -0.037 0.000 0.980 143 T CB 0.201 69.060 68.868 -0.015 0.000 0.924 143 T HN 0.408 nan 8.240 nan 0.000 0.456 144 L N 3.618 124.819 121.223 -0.037 0.000 2.325 144 L HA 0.622 4.983 4.340 0.036 0.000 0.281 144 L C -0.618 176.227 176.870 -0.042 0.000 1.004 144 L CA -1.100 53.719 54.840 -0.035 0.000 0.823 144 L CB 1.842 43.885 42.059 -0.026 0.000 1.236 144 L HN 0.324 nan 8.230 nan 0.000 0.415 145 V N 4.322 124.209 119.914 -0.045 0.000 2.357 145 V HA 0.333 4.475 4.120 0.036 0.000 0.284 145 V C 0.441 176.493 176.094 -0.071 0.000 1.018 145 V CA -0.654 61.611 62.300 -0.058 0.000 0.841 145 V CB 1.614 33.405 31.823 -0.053 0.000 0.991 145 V HN 0.658 nan 8.190 nan 0.000 0.437 146 M N 3.637 123.159 119.600 -0.131 0.000 2.284 146 M HA 0.209 4.711 4.480 0.036 0.000 0.351 146 M C 1.450 177.696 176.300 -0.090 0.000 1.443 146 M CA 1.297 56.462 55.300 -0.226 0.000 1.031 146 M CB -0.620 31.788 32.600 -0.320 0.000 1.893 146 M HN 1.057 nan 8.290 nan 0.000 0.456 147 G N 2.651 111.498 108.800 0.079 0.000 2.217 147 G HA2 -0.207 3.775 3.960 0.036 0.000 0.246 147 G HA3 -0.207 3.775 3.960 0.036 0.000 0.246 147 G C 0.512 175.375 174.900 -0.062 0.000 0.990 147 G CA 0.309 45.460 45.100 0.086 0.000 0.627 147 G HN 0.538 nan 8.290 nan 0.000 0.522 148 V N 0.745 120.544 119.914 -0.192 0.000 2.870 148 V HA 0.233 4.375 4.120 0.036 0.000 0.232 148 V C 1.594 177.477 176.094 -0.351 0.000 1.161 148 V CA 1.680 63.631 62.300 -0.581 0.000 1.204 148 V CB 0.201 31.778 31.823 -0.410 0.000 1.003 148 V HN 0.639 nan 8.190 nan 0.000 0.499 149 N N 0.346 118.946 118.700 -0.166 0.000 2.240 149 N HA 0.015 4.777 4.740 0.036 0.000 0.240 149 N C 1.118 176.560 175.510 -0.113 0.000 1.277 149 N CA 0.462 53.447 53.050 -0.108 0.000 0.873 149 N CB -0.664 37.785 38.487 -0.064 0.000 1.222 149 N HN 0.744 nan 8.380 nan 0.000 0.507 150 H N -0.825 118.122 119.070 -0.204 0.000 2.489 150 H HA 0.042 4.620 4.556 0.037 0.000 0.293 150 H C 0.684 175.844 175.328 -0.280 0.000 1.066 150 H CA 1.454 57.317 56.048 -0.308 0.000 1.305 150 H CB -0.645 28.796 29.762 -0.535 0.000 1.386 150 H HN 0.372 nan 8.280 nan 0.000 0.551 151 H N 0.302 119.001 119.070 -0.618 0.000 2.567 151 H HA 0.018 4.596 4.556 0.036 0.000 0.276 151 H C 1.085 176.413 175.328 -0.000 0.000 1.016 151 H CA 0.675 56.589 56.048 -0.224 0.000 1.186 151 H CB 0.176 29.771 29.762 -0.277 0.000 1.351 151 H HN 0.649 nan 8.280 nan 0.000 0.605 152 E N -0.045 120.218 120.200 0.105 0.000 2.478 152 E HA -0.087 4.284 4.350 0.036 0.000 0.194 152 E C -0.305 176.447 176.600 0.254 0.000 1.045 152 E CA -0.220 56.262 56.400 0.138 0.000 0.868 152 E CB 0.214 29.962 29.700 0.080 0.000 0.885 152 E HN 0.423 nan 8.360 nan 0.000 0.505 153 Y N 2.410 122.826 120.300 0.195 0.000 2.632 153 Y HA 0.000 4.572 4.550 0.037 0.000 0.329 153 Y C -0.193 175.857 175.900 0.251 0.000 1.174 153 Y CA -0.210 58.068 58.100 0.296 0.000 1.469 153 Y CB 0.204 38.841 38.460 0.294 0.000 1.242 153 Y HN -0.177 nan 8.280 nan 0.000 0.540 154 N N 8.596 127.005 118.700 -0.485 0.000 2.623 154 N HA 0.331 5.093 4.740 0.036 0.000 0.256 154 N C -2.385 172.572 175.510 -0.921 0.000 1.045 154 N CA -2.534 50.135 53.050 -0.636 0.000 0.863 154 N CB 1.678 39.768 38.487 -0.661 0.000 1.182 154 N HN 0.284 nan 8.380 nan 0.000 0.523 155 P HA -0.165 nan 4.420 nan 0.000 0.216 155 P C 1.157 178.339 177.300 -0.197 0.000 1.150 155 P CA 1.451 64.293 63.100 -0.429 0.000 0.843 155 P CB 0.263 31.883 31.700 -0.134 0.000 0.787 156 S N -1.885 113.697 115.700 -0.197 0.000 2.461 156 S HA -0.031 4.460 4.470 0.036 0.000 0.228 156 S C 1.733 176.268 174.600 -0.107 0.000 1.005 156 S CA 0.814 58.977 58.200 -0.061 0.000 0.942 156 S CB -0.577 62.585 63.200 -0.063 0.000 0.776 156 S HN 0.013 nan 8.310 nan 0.000 0.514 157 E N 0.844 120.803 120.200 -0.402 0.000 2.413 157 E HA 0.176 4.547 4.350 0.036 0.000 0.203 157 E C -0.361 175.852 176.600 -0.647 0.000 0.957 157 E CA 0.335 56.463 56.400 -0.453 0.000 0.950 157 E CB 0.106 29.522 29.700 -0.474 0.000 0.957 157 E HN 0.758 nan 8.360 nan 0.000 0.497 158 H N -0.021 118.709 119.070 -0.566 0.000 2.724 158 H HA 0.262 4.840 4.556 0.036 0.000 0.278 158 H C 0.320 175.397 175.328 -0.419 0.000 1.159 158 H CA -0.136 55.690 56.048 -0.369 0.000 1.254 158 H CB 0.591 30.318 29.762 -0.058 0.000 1.412 158 H HN 0.113 nan 8.280 nan 0.000 0.488 159 H N 1.196 120.391 119.070 0.207 0.000 2.476 159 H HA 0.157 4.735 4.556 0.036 0.000 0.292 159 H C 0.124 175.529 175.328 0.128 0.000 1.019 159 H CA 0.068 56.202 56.048 0.144 0.000 1.330 159 H CB 0.972 30.775 29.762 0.068 0.000 1.451 159 H HN 0.250 nan 8.280 nan 0.000 0.535 160 V N 3.043 123.063 119.914 0.178 0.000 2.376 160 V HA 0.290 4.432 4.120 0.036 0.000 0.287 160 V C -0.459 175.698 176.094 0.105 0.000 1.015 160 V CA -0.728 61.653 62.300 0.135 0.000 0.834 160 V CB 1.494 33.398 31.823 0.136 0.000 1.001 160 V HN 0.186 nan 8.190 nan 0.000 0.428 161 V N 2.256 122.220 119.914 0.083 0.000 3.019 161 V HA 0.893 5.035 4.120 0.036 0.000 0.317 161 V C -0.174 175.940 176.094 0.033 0.000 1.094 161 V CA -0.634 61.693 62.300 0.044 0.000 1.000 161 V CB 2.187 34.033 31.823 0.037 0.000 1.060 161 V HN 0.698 nan 8.190 nan 0.000 0.443 162 S N 1.033 116.743 115.700 0.018 0.000 2.472 162 S HA 0.435 4.927 4.470 0.036 0.000 0.303 162 S C 0.311 174.924 174.600 0.021 0.000 1.099 162 S CA -0.506 57.715 58.200 0.035 0.000 1.077 162 S CB 1.207 64.434 63.200 0.045 0.000 1.031 162 S HN 0.958 nan 8.310 nan 0.000 0.487 163 N N 3.225 121.948 118.700 0.038 0.000 2.370 163 N HA 0.370 5.132 4.740 0.036 0.000 0.198 163 N C 0.546 176.143 175.510 0.145 0.000 1.156 163 N CA 0.828 53.884 53.050 0.010 0.000 0.839 163 N CB -0.299 38.108 38.487 -0.133 0.000 0.989 163 N HN 0.995 nan 8.380 nan 0.000 0.468 164 A N -0.890 122.017 122.820 0.146 0.000 6.225 164 A HA -0.156 4.186 4.320 0.036 0.000 0.246 164 A C 0.264 177.968 177.584 0.201 0.000 2.218 164 A CA 0.537 52.656 52.037 0.137 0.000 0.703 164 A CB -2.047 17.006 19.000 0.089 0.000 0.991 164 A HN 0.751 nan 8.150 nan 0.000 0.360 165 S N -1.460 114.279 115.700 0.064 0.000 2.718 165 S HA 0.518 5.009 4.470 0.036 0.000 0.300 165 S C 1.450 175.968 174.600 -0.136 0.000 1.117 165 S CA 0.181 58.300 58.200 -0.134 0.000 1.002 165 S CB 0.967 64.106 63.200 -0.101 0.000 1.092 165 S HN 2.452 nan 8.310 nan 0.000 0.542 166 C N -0.088 118.982 119.300 -0.382 0.000 2.422 166 C HA -0.018 4.464 4.460 0.036 0.000 0.279 166 C C 2.382 177.364 174.990 -0.013 0.000 1.305 166 C CA 1.205 60.193 59.018 -0.050 0.000 1.757 166 C CB -2.246 25.555 27.740 0.101 0.000 1.962 166 C HN 0.889 nan 8.230 nan 0.000 0.499 167 T N 1.292 115.846 114.554 -0.000 0.000 2.777 167 T HA -0.101 4.270 4.350 0.036 0.000 0.266 167 T C 1.893 176.464 174.700 -0.215 0.000 1.040 167 T CA 2.308 64.317 62.100 -0.152 0.000 1.141 167 T CB -0.678 68.219 68.868 0.049 0.000 0.868 167 T HN 0.684 nan 8.240 nan 0.000 0.444 168 T N 2.515 117.010 114.554 -0.099 0.000 2.788 168 T HA -0.083 4.289 4.350 0.036 0.000 0.268 168 T C 1.965 176.622 174.700 -0.071 0.000 1.044 168 T CA 0.826 62.885 62.100 -0.070 0.000 1.139 168 T CB -0.343 68.512 68.868 -0.022 0.000 0.867 168 T HN 0.387 nan 8.240 nan 0.000 0.454 169 N N 0.315 118.994 118.700 -0.036 0.000 2.289 169 N HA -0.087 4.674 4.740 0.036 0.000 0.184 169 N C 2.098 177.548 175.510 -0.099 0.000 1.016 169 N CA 0.810 53.852 53.050 -0.014 0.000 0.872 169 N CB -0.243 38.315 38.487 0.118 0.000 0.973 169 N HN 0.389 nan 8.380 nan 0.000 0.433 170 C N 0.561 119.697 119.300 -0.273 0.000 2.505 170 C HA 0.149 4.631 4.460 0.036 0.000 0.279 170 C C 2.626 177.488 174.990 -0.214 0.000 1.316 170 C CA -0.090 58.722 59.018 -0.344 0.000 1.720 170 C CB -1.126 26.068 27.740 -0.910 0.000 2.050 170 C HN 0.369 nan 8.230 nan 0.000 0.493 171 L N 1.050 122.148 121.223 -0.208 0.000 2.044 171 L HA 0.041 4.403 4.340 0.036 0.000 0.205 171 L C 2.883 179.700 176.870 -0.088 0.000 1.075 171 L CA 1.762 56.523 54.840 -0.132 0.000 0.747 171 L CB -0.824 41.163 42.059 -0.119 0.000 0.903 171 L HN 0.423 nan 8.230 nan 0.000 0.435 172 A N 0.745 123.524 122.820 -0.068 0.000 1.917 172 A HA -0.172 4.170 4.320 0.036 0.000 0.219 172 A C -0.302 177.287 177.584 0.009 0.000 1.182 172 A CA 1.873 53.892 52.037 -0.031 0.000 0.633 172 A CB -1.865 17.113 19.000 -0.036 0.000 0.819 172 A HN 0.381 nan 8.150 nan 0.000 0.448 173 P HA -0.125 nan 4.420 nan 0.000 0.218 173 P C 1.319 178.644 177.300 0.042 0.000 1.149 173 P CA 0.791 63.925 63.100 0.056 0.000 0.817 173 P CB -0.064 31.652 31.700 0.027 0.000 0.785 174 I N -1.256 119.292 120.570 -0.036 0.000 2.286 174 I HA -0.125 4.067 4.170 0.036 0.000 0.245 174 I C 2.209 178.236 176.117 -0.149 0.000 1.104 174 I CA 1.412 62.646 61.300 -0.111 0.000 1.397 174 I CB -1.427 36.492 38.000 -0.136 0.000 1.072 174 I HN -0.128 nan 8.210 nan 0.000 0.417 175 V N 0.608 120.453 119.914 -0.115 0.000 2.427 175 V HA -0.257 3.885 4.120 0.036 0.000 0.248 175 V C 2.582 178.650 176.094 -0.043 0.000 1.051 175 V CA 1.622 63.840 62.300 -0.137 0.000 1.048 175 V CB -1.055 30.708 31.823 -0.100 0.000 0.666 175 V HN 0.489 nan 8.190 nan 0.000 0.456 176 H N 0.161 119.198 119.070 -0.055 0.000 2.352 176 H HA -0.143 4.435 4.556 0.036 0.000 0.299 176 H C 2.236 177.591 175.328 0.044 0.000 1.097 176 H CA 2.203 58.252 56.048 0.002 0.000 1.311 176 H CB 0.218 29.997 29.762 0.030 0.000 1.377 176 H HN 0.296 nan 8.280 nan 0.000 0.504 177 V N 1.459 121.343 119.914 -0.051 0.000 2.358 177 V HA -0.246 3.896 4.120 0.036 0.000 0.246 177 V C 2.972 179.060 176.094 -0.010 0.000 1.047 177 V CA 1.362 63.645 62.300 -0.030 0.000 1.035 177 V CB -0.558 31.253 31.823 -0.021 0.000 0.658 177 V HN 0.328 nan 8.190 nan 0.000 0.452 178 L N -0.485 120.692 121.223 -0.078 0.000 2.046 178 L HA -0.152 4.209 4.340 0.036 0.000 0.208 178 L C 2.447 179.389 176.870 0.120 0.000 1.077 178 L CA 1.157 56.001 54.840 0.007 0.000 0.747 178 L CB -0.754 41.159 42.059 -0.242 0.000 0.896 178 L HN 0.196 nan 8.230 nan 0.000 0.432 179 V N 0.035 119.947 119.914 -0.004 0.000 2.283 179 V HA -0.261 3.880 4.120 0.036 0.000 0.243 179 V C 2.543 178.609 176.094 -0.046 0.000 1.039 179 V CA 1.910 64.206 62.300 -0.007 0.000 1.016 179 V CB -0.473 31.339 31.823 -0.018 0.000 0.650 179 V HN 0.419 nan 8.190 nan 0.000 0.449 180 K N 0.157 120.471 120.400 -0.142 0.000 2.103 180 K HA -0.189 4.153 4.320 0.036 0.000 0.207 180 K C 1.780 178.316 176.600 -0.106 0.000 1.048 180 K CA 1.533 57.703 56.287 -0.195 0.000 0.930 180 K CB -0.047 32.206 32.500 -0.411 0.000 0.716 180 K HN 0.433 nan 8.250 nan 0.000 0.444 181 E N -0.727 119.466 120.200 -0.011 0.000 2.489 181 E HA 0.026 4.397 4.350 0.036 0.000 0.193 181 E C 0.833 177.302 176.600 -0.218 0.000 1.057 181 E CA 0.732 57.114 56.400 -0.030 0.000 0.866 181 E CB 0.690 30.477 29.700 0.146 0.000 0.916 181 E HN 0.615 nan 8.360 nan 0.000 0.500 182 G N 0.994 109.707 108.800 -0.145 0.000 2.157 182 G HA2 -0.311 3.670 3.960 0.036 0.000 0.248 182 G HA3 -0.311 3.670 3.960 0.036 0.000 0.248 182 G C 0.676 175.451 174.900 -0.208 0.000 0.979 182 G CA 0.287 45.279 45.100 -0.181 0.000 0.650 182 G HN 0.286 nan 8.290 nan 0.000 0.529 183 F N 1.107 121.059 119.950 0.003 0.000 2.163 183 F HA 0.368 4.917 4.527 0.036 0.000 0.297 183 F C 2.158 178.011 175.800 0.089 0.000 1.094 183 F CA 2.093 60.125 58.000 0.053 0.000 1.290 183 F CB -0.403 38.637 39.000 0.067 0.000 1.017 183 F HN 1.034 nan 8.300 nan 0.000 0.483 184 G N 0.052 109.009 108.800 0.262 0.000 2.814 184 G HA2 -0.064 3.918 3.960 0.036 0.000 0.677 184 G HA3 -0.064 3.918 3.960 0.036 0.000 0.677 184 G C -1.306 173.731 174.900 0.228 0.000 1.429 184 G CA -0.670 44.531 45.100 0.170 0.000 0.868 184 G HN 0.209 nan 8.290 nan 0.000 0.553 185 V N 1.497 121.508 119.914 0.162 0.000 2.443 185 V HA 0.464 4.605 4.120 0.036 0.000 0.293 185 V C 1.145 177.335 176.094 0.160 0.000 1.021 185 V CA 0.444 62.866 62.300 0.204 0.000 0.848 185 V CB 1.277 33.141 31.823 0.069 0.000 0.998 185 V HN 1.046 nan 8.190 nan 0.000 0.424 186 Q N 3.537 123.443 119.800 0.177 0.000 2.089 186 Q HA 0.056 4.418 4.340 0.036 0.000 0.195 186 Q C 0.656 176.713 176.000 0.095 0.000 0.963 186 Q CA 1.527 57.397 55.803 0.111 0.000 0.834 186 Q CB 0.637 29.434 28.738 0.098 0.000 0.906 186 Q HN 0.879 nan 8.270 nan 0.000 0.452 187 T N -2.937 111.686 114.554 0.115 0.000 2.932 187 T HA 0.712 5.084 4.350 0.036 0.000 0.318 187 T C -0.567 174.203 174.700 0.116 0.000 1.265 187 T CA -0.431 61.723 62.100 0.089 0.000 1.036 187 T CB 1.736 70.644 68.868 0.067 0.000 1.209 187 T HN 0.215 nan 8.240 nan 0.000 0.484 188 G N 1.292 110.145 108.800 0.089 0.000 2.719 188 G HA2 0.662 4.644 3.960 0.036 0.000 0.298 188 G HA3 0.662 4.644 3.960 0.036 0.000 0.298 188 G C -1.739 173.189 174.900 0.046 0.000 1.411 188 G CA -0.973 44.184 45.100 0.094 0.000 0.991 188 G HN 0.897 nan 8.290 nan 0.000 0.509 189 L N 2.284 123.529 121.223 0.036 0.000 2.376 189 L HA 0.581 4.943 4.340 0.036 0.000 0.275 189 L C -0.105 176.782 176.870 0.027 0.000 0.987 189 L CA -0.671 54.185 54.840 0.028 0.000 0.828 189 L CB 2.260 44.340 42.059 0.034 0.000 1.249 189 L HN 0.465 nan 8.230 nan 0.000 0.409 190 M N 2.463 122.075 119.600 0.020 0.000 2.508 190 M HA 0.551 5.053 4.480 0.036 0.000 0.327 190 M C -1.151 175.172 176.300 0.038 0.000 1.160 190 M CA -0.024 55.287 55.300 0.020 0.000 0.980 190 M CB 2.122 34.721 32.600 -0.001 0.000 1.693 190 M HN 0.497 nan 8.290 nan 0.000 0.452 191 T N 2.236 116.826 114.554 0.059 0.000 2.861 191 T HA 0.411 4.783 4.350 0.036 0.000 0.287 191 T C -0.953 173.807 174.700 0.100 0.000 1.003 191 T CA -0.372 61.793 62.100 0.108 0.000 0.977 191 T CB 1.646 70.629 68.868 0.191 0.000 0.996 191 T HN 0.725 nan 8.240 nan 0.000 0.448 192 T N 3.367 117.999 114.554 0.129 0.000 2.792 192 T HA 0.631 5.003 4.350 0.036 0.000 0.280 192 T C -0.514 174.307 174.700 0.201 0.000 0.990 192 T CA -0.646 61.554 62.100 0.167 0.000 0.960 192 T CB 0.056 69.075 68.868 0.252 0.000 0.939 192 T HN 0.447 nan 8.240 nan 0.000 0.439 193 I N 6.226 126.872 120.570 0.127 0.000 2.287 193 I HA 0.316 4.508 4.170 0.036 0.000 0.290 193 I C 0.440 176.598 176.117 0.068 0.000 1.069 193 I CA -0.664 60.706 61.300 0.116 0.000 1.237 193 I CB 0.352 38.364 38.000 0.021 0.000 1.418 193 I HN 0.525 nan 8.210 nan 0.000 0.481 194 H N 4.576 123.666 119.070 0.033 0.000 2.472 194 H HA 0.430 5.008 4.556 0.036 0.000 0.338 194 H C -0.360 174.947 175.328 -0.035 0.000 1.133 194 H CA -0.401 55.634 56.048 -0.022 0.000 1.216 194 H CB 2.002 31.780 29.762 0.025 0.000 1.497 194 H HN 0.421 nan 8.280 nan 0.000 0.500 195 S N 2.817 118.443 115.700 -0.122 0.000 2.579 195 S HA 0.055 4.547 4.470 0.036 0.000 0.275 195 S C -0.495 174.156 174.600 0.085 0.000 1.345 195 S CA -0.466 57.658 58.200 -0.126 0.000 1.031 195 S CB 0.024 63.057 63.200 -0.278 0.000 0.892 195 S HN 0.433 nan 8.310 nan 0.000 0.529 196 Y N 0.519 120.890 120.300 0.118 0.000 2.357 196 Y HA 0.541 5.112 4.550 0.035 0.000 0.340 196 Y C 0.814 176.778 175.900 0.107 0.000 1.260 196 Y CA -0.958 57.207 58.100 0.108 0.000 1.425 196 Y CB -0.454 38.048 38.460 0.070 0.000 1.326 196 Y HN 0.606 nan 8.280 nan 0.000 0.580 197 T N -2.301 112.459 114.554 0.343 0.000 2.858 197 T HA 0.682 5.053 4.350 0.036 0.000 0.285 197 T C 0.798 175.605 174.700 0.179 0.000 1.052 197 T CA -0.618 61.619 62.100 0.228 0.000 1.009 197 T CB 1.274 70.228 68.868 0.143 0.000 1.241 197 T HN 0.927 nan 8.240 nan 0.000 0.542 198 A N 0.298 123.194 122.820 0.127 0.000 2.172 198 A HA 0.106 4.448 4.320 0.036 0.000 0.216 198 A C 2.180 179.800 177.584 0.060 0.000 1.154 198 A CA 1.642 53.733 52.037 0.090 0.000 0.701 198 A CB -1.502 17.547 19.000 0.081 0.000 0.789 198 A HN 1.053 nan 8.150 nan 0.000 0.465 199 T N -2.336 112.250 114.554 0.053 0.000 3.043 199 T HA 0.047 4.419 4.350 0.036 0.000 0.263 199 T C 0.992 175.709 174.700 0.029 0.000 1.094 199 T CA 0.288 62.408 62.100 0.033 0.000 1.127 199 T CB -0.167 68.713 68.868 0.020 0.000 0.905 199 T HN 0.568 nan 8.240 nan 0.000 0.490 200 Q N 0.920 120.742 119.800 0.037 0.000 2.407 200 Q HA 0.371 4.733 4.340 0.036 0.000 0.214 200 Q C -0.353 175.639 176.000 -0.013 0.000 1.043 200 Q CA -0.498 55.315 55.803 0.018 0.000 0.983 200 Q CB 0.562 29.320 28.738 0.032 0.000 1.211 200 Q HN 0.119 nan 8.270 nan 0.000 0.564 201 K N 0.538 120.919 120.400 -0.032 0.000 2.208 201 K HA 0.212 4.554 4.320 0.036 0.000 0.247 201 K C 0.890 177.440 176.600 -0.084 0.000 0.953 201 K CA -0.287 55.974 56.287 -0.045 0.000 0.837 201 K CB 1.384 33.867 32.500 -0.029 0.000 1.131 201 K HN 0.759 nan 8.250 nan 0.000 0.431 202 T N -2.575 111.932 114.554 -0.078 0.000 2.857 202 T HA -0.001 4.371 4.350 0.036 0.000 0.266 202 T C 1.222 175.880 174.700 -0.069 0.000 1.048 202 T CA 0.669 62.712 62.100 -0.096 0.000 1.139 202 T CB -0.294 68.530 68.868 -0.073 0.000 0.874 202 T HN 0.403 nan 8.240 nan 0.000 0.455 203 V N -1.504 118.382 119.914 -0.047 0.000 3.126 203 V HA 0.543 4.685 4.120 0.036 0.000 0.314 203 V C -1.338 174.739 176.094 -0.030 0.000 1.138 203 V CA -1.615 60.664 62.300 -0.034 0.000 1.034 203 V CB 1.594 33.401 31.823 -0.027 0.000 1.075 203 V HN 0.023 nan 8.190 nan 0.000 0.442 204 D N 2.020 122.405 120.400 -0.025 0.000 2.502 204 D HA 0.414 5.076 4.640 0.036 0.000 0.249 204 D C 0.424 176.705 176.300 -0.032 0.000 1.188 204 D CA 1.383 55.368 54.000 -0.025 0.000 0.890 204 D CB 0.936 41.721 40.800 -0.026 0.000 1.140 204 D HN 1.053 nan 8.370 nan 0.000 0.505 205 G N 0.564 109.345 108.800 -0.032 0.000 3.251 205 G HA2 0.510 4.492 3.960 0.036 0.000 0.248 205 G HA3 0.510 4.492 3.960 0.036 0.000 0.248 205 G C -0.781 174.091 174.900 -0.046 0.000 1.320 205 G CA -0.544 44.535 45.100 -0.035 0.000 0.982 205 G HN 0.318 nan 8.290 nan 0.000 0.575 206 V N 0.662 120.551 119.914 -0.042 0.000 2.432 206 V HA 0.577 4.718 4.120 0.036 0.000 0.275 206 V C 0.287 176.367 176.094 -0.024 0.000 1.043 206 V CA -0.075 62.195 62.300 -0.050 0.000 0.925 206 V CB 1.081 32.880 31.823 -0.041 0.000 0.985 206 V HN 0.674 nan 8.190 nan 0.000 0.466 207 S N 3.434 119.121 115.700 -0.021 0.000 2.592 207 S HA 0.140 4.632 4.470 0.036 0.000 0.151 207 S C 0.416 175.076 174.600 0.100 0.000 1.280 207 S CA -0.185 58.038 58.200 0.038 0.000 1.187 207 S CB 1.180 64.408 63.200 0.048 0.000 1.471 207 S HN 0.510 nan 8.310 nan 0.000 0.409 208 V N 3.321 123.289 119.914 0.089 0.000 2.469 208 V HA -0.081 4.061 4.120 0.036 0.000 0.251 208 V C 2.316 178.578 176.094 0.281 0.000 1.064 208 V CA 2.597 65.005 62.300 0.181 0.000 1.066 208 V CB -0.182 31.706 31.823 0.110 0.000 0.667 208 V HN 0.682 nan 8.190 nan 0.000 0.461 209 K N 0.635 121.135 120.400 0.167 0.000 2.186 209 K HA -0.040 4.302 4.320 0.036 0.000 0.202 209 K C 0.704 177.374 176.600 0.116 0.000 1.052 209 K CA 1.437 57.793 56.287 0.115 0.000 0.965 209 K CB -0.142 32.392 32.500 0.057 0.000 0.746 209 K HN 0.483 nan 8.250 nan 0.000 0.457 210 D N 0.000 120.496 120.400 0.160 0.000 2.404 210 D HA 0.098 4.760 4.640 0.036 0.000 0.267 210 D C 0.063 176.519 176.300 0.260 0.000 1.194 210 D CA -0.533 53.548 54.000 0.135 0.000 0.910 210 D CB -0.095 40.743 40.800 0.064 0.000 1.090 210 D HN -0.019 nan 8.370 nan 0.000 0.511 211 W N 2.777 124.070 121.300 -0.011 0.000 2.301 211 W HA -0.157 4.524 4.660 0.036 0.000 0.325 211 W C 2.082 178.598 176.519 -0.005 0.000 1.250 211 W CA 0.750 58.092 57.345 -0.006 0.000 1.261 211 W CB -0.774 28.683 29.460 -0.004 0.000 1.157 211 W HN 0.435 nan 8.180 nan 0.000 0.473 212 R N -0.650 119.987 120.500 0.228 0.000 2.091 212 R HA -0.123 4.239 4.340 0.036 0.000 0.238 212 R C 2.447 178.802 176.300 0.092 0.000 1.136 212 R CA 1.575 57.752 56.100 0.128 0.000 0.959 212 R CB -1.406 28.941 30.300 0.079 0.000 0.856 212 R HN 0.291 nan 8.270 nan 0.000 0.437 213 G N 0.152 109.001 108.800 0.081 0.000 2.501 213 G HA2 -0.184 3.797 3.960 0.036 0.000 0.220 213 G HA3 -0.184 3.797 3.960 0.036 0.000 0.220 213 G C 1.202 176.131 174.900 0.048 0.000 1.114 213 G CA 0.769 45.902 45.100 0.056 0.000 0.757 213 G HN 0.475 nan 8.290 nan 0.000 0.559 214 G N -0.340 108.492 108.800 0.053 0.000 3.042 214 G HA2 0.165 4.146 3.960 0.036 0.000 0.212 214 G HA3 0.165 4.146 3.960 0.036 0.000 0.212 214 G C 0.808 175.713 174.900 0.009 0.000 1.166 214 G CA -0.526 44.587 45.100 0.021 0.000 0.767 214 G HN 0.145 nan 8.290 nan 0.000 0.546 215 R N 0.478 120.992 120.500 0.023 0.000 2.500 215 R HA 0.482 4.844 4.340 0.036 0.000 0.275 215 R C 0.340 176.643 176.300 0.005 0.000 1.051 215 R CA -0.524 55.585 56.100 0.016 0.000 1.088 215 R CB 0.683 31.005 30.300 0.036 0.000 1.063 215 R HN 0.068 nan 8.270 nan 0.000 0.511 216 A N 1.543 124.360 122.820 -0.005 0.000 2.563 216 A HA 0.164 4.505 4.320 0.036 0.000 0.256 216 A C 1.283 178.856 177.584 -0.018 0.000 1.056 216 A CA 0.804 52.827 52.037 -0.022 0.000 0.775 216 A CB -0.104 18.884 19.000 -0.020 0.000 0.973 216 A HN 0.851 nan 8.150 nan 0.000 0.516 217 A N 3.166 125.949 122.820 -0.061 0.000 1.930 217 A HA 0.283 4.624 4.320 0.036 0.000 0.215 217 A C 2.046 179.616 177.584 -0.024 0.000 1.176 217 A CA 1.547 53.555 52.037 -0.048 0.000 0.632 217 A CB -0.382 18.525 19.000 -0.154 0.000 0.819 217 A HN 1.717 nan 8.150 nan 0.000 0.445 218 A N -0.314 122.433 122.820 -0.121 0.000 2.278 218 A HA 0.381 4.723 4.320 0.036 0.000 0.212 218 A C 1.253 178.867 177.584 0.050 0.000 1.213 218 A CA 1.015 53.047 52.037 -0.008 0.000 0.840 218 A CB -0.483 18.466 19.000 -0.086 0.000 0.866 218 A HN 1.064 nan 8.150 nan 0.000 0.489 219 V N -4.165 115.771 119.914 0.036 0.000 3.337 219 V HA 0.353 4.495 4.120 0.036 0.000 0.307 219 V C -0.333 175.791 176.094 0.051 0.000 1.505 219 V CA -0.722 61.603 62.300 0.042 0.000 1.072 219 V CB -0.688 31.149 31.823 0.023 0.000 0.929 219 V HN 0.308 nan 8.190 nan 0.000 0.455 220 N N 0.718 119.458 118.700 0.066 0.000 2.328 220 N HA 0.654 5.415 4.740 0.036 0.000 0.299 220 N C -1.167 174.405 175.510 0.103 0.000 1.179 220 N CA -0.496 52.600 53.050 0.075 0.000 0.793 220 N CB 2.950 41.479 38.487 0.069 0.000 1.366 220 N HN 0.169 nan 8.380 nan 0.000 0.493 221 I N 1.950 122.584 120.570 0.106 0.000 2.315 221 I HA 0.340 4.531 4.170 0.036 0.000 0.291 221 I C -0.092 176.130 176.117 0.175 0.000 1.006 221 I CA -0.254 61.133 61.300 0.145 0.000 1.265 221 I CB 0.626 38.697 38.000 0.120 0.000 1.387 221 I HN 0.246 nan 8.210 nan 0.000 0.475 222 I N 8.760 129.443 120.570 0.188 0.000 2.464 222 I HA 0.312 4.504 4.170 0.036 0.000 0.277 222 I C -2.341 173.833 176.117 0.095 0.000 1.040 222 I CA -2.015 59.368 61.300 0.138 0.000 1.153 222 I CB 1.151 39.209 38.000 0.098 0.000 1.274 222 I HN 0.231 nan 8.210 nan 0.000 0.469 223 P HA 0.011 nan 4.420 nan 0.000 0.267 223 P C -0.419 176.782 177.300 -0.165 0.000 1.201 223 P CA 0.163 63.134 63.100 -0.214 0.000 0.775 223 P CB 0.701 32.304 31.700 -0.161 0.000 0.854 224 S N 0.355 115.898 115.700 -0.261 0.000 2.535 224 S HA 0.484 4.976 4.470 0.036 0.000 0.272 224 S C -0.626 173.865 174.600 -0.182 0.000 1.149 224 S CA -0.590 57.511 58.200 -0.165 0.000 0.888 224 S CB 0.457 63.588 63.200 -0.114 0.000 1.110 224 S HN 0.504 nan 8.310 nan 0.000 0.463 225 T N 1.177 115.653 114.554 -0.130 0.000 2.813 225 T HA 0.637 5.009 4.350 0.036 0.000 0.297 225 T C 0.259 174.902 174.700 -0.096 0.000 1.036 225 T CA -0.262 61.771 62.100 -0.111 0.000 1.044 225 T CB 1.263 70.079 68.868 -0.085 0.000 0.993 225 T HN 0.865 nan 8.240 nan 0.000 0.535 226 T N -1.028 113.479 114.554 -0.078 0.000 2.942 226 T HA 0.564 4.936 4.350 0.036 0.000 0.327 226 T C 0.975 175.646 174.700 -0.049 0.000 1.360 226 T CA -0.105 61.955 62.100 -0.067 0.000 1.055 226 T CB 1.155 69.982 68.868 -0.068 0.000 1.261 226 T HN 0.891 nan 8.240 nan 0.000 0.485 227 G N 1.143 109.918 108.800 -0.042 0.000 2.985 227 G HA2 0.355 4.336 3.960 0.036 0.000 0.209 227 G HA3 0.355 4.336 3.960 0.036 0.000 0.209 227 G C 1.573 176.456 174.900 -0.028 0.000 1.165 227 G CA 0.776 45.857 45.100 -0.031 0.000 0.776 227 G HN 1.008 nan 8.290 nan 0.000 0.541 228 A N 1.423 124.224 122.820 -0.032 0.000 1.892 228 A HA 0.136 4.477 4.320 0.036 0.000 0.218 228 A C 2.767 180.333 177.584 -0.031 0.000 1.188 228 A CA 2.377 54.395 52.037 -0.032 0.000 0.631 228 A CB -0.740 18.239 19.000 -0.034 0.000 0.822 228 A HN 0.680 nan 8.150 nan 0.000 0.447 229 A N -0.520 122.283 122.820 -0.029 0.000 1.872 229 A HA -0.094 4.247 4.320 0.036 0.000 0.214 229 A C 2.098 179.671 177.584 -0.020 0.000 1.187 229 A CA 1.649 53.670 52.037 -0.027 0.000 0.614 229 A CB -0.421 18.566 19.000 -0.022 0.000 0.826 229 A HN 0.529 nan 8.150 nan 0.000 0.442 230 K N -0.100 120.290 120.400 -0.016 0.000 2.103 230 K HA -0.087 4.255 4.320 0.036 0.000 0.207 230 K C 2.108 178.702 176.600 -0.010 0.000 1.048 230 K CA 1.108 57.388 56.287 -0.011 0.000 0.930 230 K CB -0.322 32.172 32.500 -0.011 0.000 0.716 230 K HN 0.439 nan 8.250 nan 0.000 0.444 231 A N 1.017 123.829 122.820 -0.013 0.000 2.125 231 A HA -0.083 4.259 4.320 0.036 0.000 0.219 231 A C 2.196 179.774 177.584 -0.011 0.000 1.156 231 A CA 0.968 52.998 52.037 -0.010 0.000 0.671 231 A CB -0.443 18.550 19.000 -0.010 0.000 0.794 231 A HN 0.072 nan 8.150 nan 0.000 0.459 232 V N -0.123 119.782 119.914 -0.015 0.000 2.688 232 V HA -0.205 3.937 4.120 0.036 0.000 0.256 232 V C 2.681 178.771 176.094 -0.007 0.000 1.084 232 V CA 1.717 64.007 62.300 -0.016 0.000 1.103 232 V CB -1.181 30.628 31.823 -0.023 0.000 0.688 232 V HN 0.630 nan 8.190 nan 0.000 0.480 233 G N -0.371 108.426 108.800 -0.004 0.000 2.448 233 G HA2 -0.246 3.735 3.960 0.036 0.000 0.219 233 G HA3 -0.246 3.735 3.960 0.036 0.000 0.219 233 G C 1.519 176.420 174.900 0.002 0.000 1.127 233 G CA 0.892 45.993 45.100 0.001 0.000 0.766 233 G HN 0.509 nan 8.290 nan 0.000 0.552 234 M N -0.127 119.471 119.600 -0.002 0.000 2.349 234 M HA 0.102 4.604 4.480 0.036 0.000 0.266 234 M C 2.197 178.493 176.300 -0.006 0.000 1.076 234 M CA 0.567 55.865 55.300 -0.003 0.000 1.126 234 M CB 0.221 32.817 32.600 -0.005 0.000 1.392 234 M HN 0.058 nan 8.290 nan 0.000 0.440 235 V N -0.084 119.825 119.914 -0.008 0.000 3.354 235 V HA 0.114 4.255 4.120 0.036 0.000 0.258 235 V C 0.768 176.861 176.094 -0.002 0.000 1.159 235 V CA 0.946 63.237 62.300 -0.014 0.000 1.125 235 V CB 0.240 32.047 31.823 -0.025 0.000 0.774 235 V HN 0.354 nan 8.190 nan 0.000 0.464 236 I N 1.252 121.830 120.570 0.013 0.000 2.787 236 I HA 0.224 4.416 4.170 0.036 0.000 0.275 236 I C -1.783 174.348 176.117 0.023 0.000 1.371 236 I CA -1.043 60.278 61.300 0.035 0.000 0.949 236 I CB 2.103 40.136 38.000 0.055 0.000 1.407 236 I HN 0.029 nan 8.210 nan 0.000 0.557 237 P HA -0.214 nan 4.420 nan 0.000 0.220 237 P C 1.543 178.853 177.300 0.015 0.000 1.144 237 P CA 1.402 64.511 63.100 0.014 0.000 0.800 237 P CB 0.126 31.834 31.700 0.014 0.000 0.772 238 S N -0.457 115.254 115.700 0.018 0.000 2.474 238 S HA -0.096 4.395 4.470 0.036 0.000 0.235 238 S C 1.682 176.294 174.600 0.020 0.000 0.997 238 S CA 1.643 59.854 58.200 0.018 0.000 0.949 238 S CB -1.719 61.492 63.200 0.019 0.000 0.766 238 S HN 0.349 nan 8.310 nan 0.000 0.517 239 T N -1.687 112.877 114.554 0.017 0.000 3.086 239 T HA 0.193 4.565 4.350 0.036 0.000 0.250 239 T C 0.606 175.314 174.700 0.013 0.000 1.074 239 T CA -0.413 61.696 62.100 0.015 0.000 0.988 239 T CB -0.306 68.566 68.868 0.006 0.000 0.988 239 T HN 0.389 nan 8.240 nan 0.000 0.530 240 Q N 1.472 121.279 119.800 0.012 0.000 2.262 240 Q HA 0.205 4.566 4.340 0.036 0.000 0.298 240 Q C 1.362 177.369 176.000 0.012 0.000 1.083 240 Q CA 1.519 57.328 55.803 0.010 0.000 0.962 240 Q CB -0.241 28.503 28.738 0.010 0.000 1.104 240 Q HN 0.774 nan 8.270 nan 0.000 0.376 241 G N 4.415 113.221 108.800 0.010 0.000 2.179 241 G HA2 -0.302 3.680 3.960 0.036 0.000 0.260 241 G HA3 -0.302 3.680 3.960 0.036 0.000 0.260 241 G C 0.637 175.547 174.900 0.016 0.000 0.977 241 G CA 0.606 45.713 45.100 0.011 0.000 0.641 241 G HN 0.678 nan 8.290 nan 0.000 0.533 242 K N -0.624 119.787 120.400 0.019 0.000 2.358 242 K HA 0.484 4.826 4.320 0.036 0.000 0.197 242 K C 0.508 177.124 176.600 0.027 0.000 1.025 242 K CA 0.193 56.497 56.287 0.028 0.000 1.104 242 K CB 0.552 33.072 32.500 0.034 0.000 0.855 242 K HN 0.388 nan 8.250 nan 0.000 0.531 243 L N -0.090 121.143 121.223 0.016 0.000 2.408 243 L HA 0.471 4.832 4.340 0.036 0.000 0.268 243 L C -0.379 176.493 176.870 0.003 0.000 0.986 243 L CA -0.709 54.137 54.840 0.010 0.000 0.820 243 L CB 2.303 44.361 42.059 -0.002 0.000 1.303 243 L HN -0.193 nan 8.230 nan 0.000 0.411 244 T N 0.559 115.116 114.554 0.003 0.000 2.739 244 T HA 0.864 5.236 4.350 0.036 0.000 0.303 244 T C -0.971 173.726 174.700 -0.005 0.000 1.389 244 T CA 0.087 62.185 62.100 -0.004 0.000 1.001 244 T CB 2.167 71.032 68.868 -0.006 0.000 1.436 244 T HN 0.943 nan 8.240 nan 0.000 0.500 245 G N 0.681 109.472 108.800 -0.015 0.000 2.489 245 G HA2 0.648 4.629 3.960 0.036 0.000 0.305 245 G HA3 0.648 4.629 3.960 0.036 0.000 0.305 245 G C -1.480 173.396 174.900 -0.041 0.000 1.311 245 G CA -0.264 44.827 45.100 -0.015 0.000 0.813 245 G HN 1.047 nan 8.290 nan 0.000 0.480 246 M N -1.405 118.162 119.600 -0.053 0.000 2.755 246 M HA 0.867 5.368 4.480 0.036 0.000 0.273 246 M C -1.037 175.182 176.300 -0.135 0.000 1.278 246 M CA -0.902 54.320 55.300 -0.130 0.000 0.819 246 M CB 1.910 34.382 32.600 -0.214 0.000 1.694 246 M HN 0.893 nan 8.290 nan 0.000 0.460 247 S N -0.142 115.420 115.700 -0.230 0.000 2.568 247 S HA 0.868 5.359 4.470 0.036 0.000 0.293 247 S C -1.969 172.418 174.600 -0.355 0.000 1.089 247 S CA -0.561 57.552 58.200 -0.144 0.000 0.945 247 S CB 1.313 64.459 63.200 -0.091 0.000 1.077 247 S HN 0.553 nan 8.310 nan 0.000 0.485 248 F N 2.505 122.482 119.950 0.046 0.000 2.445 248 F HA 0.502 5.050 4.527 0.036 0.000 0.348 248 F C 0.530 176.374 175.800 0.074 0.000 1.125 248 F CA -0.737 57.291 58.000 0.048 0.000 0.983 248 F CB 1.597 40.620 39.000 0.039 0.000 1.198 248 F HN 0.386 nan 8.300 nan 0.000 0.436 249 R N 3.080 123.700 120.500 0.200 0.000 2.216 249 R HA 0.558 4.920 4.340 0.036 0.000 0.332 249 R C -0.559 175.862 176.300 0.203 0.000 1.056 249 R CA -0.595 55.617 56.100 0.187 0.000 0.901 249 R CB 1.035 31.418 30.300 0.138 0.000 1.039 249 R HN 0.514 nan 8.270 nan 0.000 0.456 250 V N 0.527 120.552 119.914 0.186 0.000 2.919 250 V HA 0.540 4.682 4.120 0.036 0.000 0.316 250 V C -2.450 173.756 176.094 0.186 0.000 1.077 250 V CA -2.885 59.510 62.300 0.159 0.000 0.977 250 V CB 2.051 33.938 31.823 0.107 0.000 1.039 250 V HN 0.539 nan 8.190 nan 0.000 0.441 251 P HA 0.221 nan 4.420 nan 0.000 0.225 251 P C -0.091 177.288 177.300 0.132 0.000 1.768 251 P CA 0.269 63.579 63.100 0.350 0.000 0.943 251 P CB -0.914 30.942 31.700 0.260 0.000 1.936 252 T N -2.664 111.785 114.554 -0.176 0.000 2.856 252 T HA 0.442 4.813 4.350 0.036 0.000 0.283 252 T C -2.045 172.240 174.700 -0.692 0.000 1.008 252 T CA -2.461 59.483 62.100 -0.259 0.000 0.997 252 T CB 2.268 71.053 68.868 -0.139 0.000 0.992 252 T HN -0.128 nan 8.240 nan 0.000 0.454 253 P HA 0.172 nan 4.420 nan 0.000 0.231 253 P C -0.201 176.890 177.300 -0.348 0.000 1.168 253 P CA 0.796 63.570 63.100 -0.543 0.000 0.779 253 P CB 0.156 31.769 31.700 -0.144 0.000 0.844 254 D N -2.204 118.031 120.400 -0.275 0.000 2.728 254 D HA 0.372 5.033 4.640 0.036 0.000 0.249 254 D C -1.747 174.450 176.300 -0.172 0.000 1.225 254 D CA -0.447 53.435 54.000 -0.197 0.000 0.748 254 D CB 1.260 41.984 40.800 -0.128 0.000 1.326 254 D HN -0.230 nan 8.370 nan 0.000 0.426 255 V N 0.739 120.544 119.914 -0.182 0.000 3.173 255 V HA 0.123 4.265 4.120 0.036 0.000 0.459 255 V C -0.630 175.309 176.094 -0.257 0.000 0.682 255 V CA 0.118 62.329 62.300 -0.148 0.000 1.997 255 V CB -0.615 31.212 31.823 0.007 0.000 2.467 255 V HN 0.707 nan 8.190 nan 0.000 0.495 256 S N 2.335 117.736 115.700 -0.499 0.000 2.704 256 S HA 0.939 5.431 4.470 0.036 0.000 0.296 256 S C -0.677 173.675 174.600 -0.413 0.000 1.138 256 S CA -0.312 57.516 58.200 -0.621 0.000 0.875 256 S CB 2.563 65.022 63.200 -1.235 0.000 1.151 256 S HN 1.722 nan 8.310 nan 0.000 0.500 257 V N 1.312 121.072 119.914 -0.257 0.000 2.851 257 V HA 0.605 4.746 4.120 0.036 0.000 0.307 257 V C -1.487 174.563 176.094 -0.074 0.000 1.129 257 V CA -0.475 61.630 62.300 -0.323 0.000 0.932 257 V CB 1.859 33.084 31.823 -0.997 0.000 1.024 257 V HN 0.678 nan 8.190 nan 0.000 0.426 258 V N 5.362 125.249 119.914 -0.045 0.000 2.407 258 V HA 0.477 4.619 4.120 0.036 0.000 0.278 258 V C -0.448 175.586 176.094 -0.100 0.000 1.037 258 V CA -0.192 62.087 62.300 -0.034 0.000 0.900 258 V CB 1.656 33.443 31.823 -0.061 0.000 0.983 258 V HN 0.941 nan 8.190 nan 0.000 0.459 259 D N 4.891 125.259 120.400 -0.053 0.000 2.438 259 D HA 0.330 4.992 4.640 0.036 0.000 0.257 259 D C -0.904 175.398 176.300 0.004 0.000 1.148 259 D CA -0.393 53.585 54.000 -0.037 0.000 0.902 259 D CB 1.296 42.080 40.800 -0.025 0.000 1.062 259 D HN 0.343 nan 8.370 nan 0.000 0.518 260 L N 3.097 124.329 121.223 0.015 0.000 2.282 260 L HA 0.611 4.973 4.340 0.036 0.000 0.288 260 L C -0.704 176.220 176.870 0.090 0.000 1.033 260 L CA 0.032 54.894 54.840 0.036 0.000 0.807 260 L CB 1.746 43.805 42.059 -0.001 0.000 1.209 260 L HN 0.186 nan 8.230 nan 0.000 0.423 261 T N 6.508 121.097 114.554 0.058 0.000 2.792 261 T HA 0.708 5.080 4.350 0.036 0.000 0.280 261 T C -0.849 173.857 174.700 0.010 0.000 0.990 261 T CA -0.087 61.991 62.100 -0.038 0.000 0.960 261 T CB 0.675 69.449 68.868 -0.157 0.000 0.939 261 T HN 0.494 nan 8.240 nan 0.000 0.439 262 F N -0.344 119.433 119.950 -0.289 0.000 2.685 262 F HA 0.803 5.352 4.527 0.036 0.000 0.315 262 F C -0.647 175.016 175.800 -0.228 0.000 1.126 262 F CA -1.321 56.560 58.000 -0.198 0.000 0.950 262 F CB 0.911 39.867 39.000 -0.073 0.000 1.360 262 F HN 0.449 nan 8.300 nan 0.000 0.469 263 T N 0.520 114.964 114.554 -0.184 0.000 2.786 263 T HA 0.816 5.188 4.350 0.036 0.000 0.283 263 T C -0.140 174.593 174.700 0.056 0.000 0.992 263 T CA -0.346 61.627 62.100 -0.212 0.000 0.954 263 T CB 0.924 69.775 68.868 -0.029 0.000 0.934 263 T HN 1.155 nan 8.240 nan 0.000 0.440 264 A N 2.569 125.422 122.820 0.055 0.000 2.466 264 A HA 0.640 4.982 4.320 0.036 0.000 0.238 264 A C 1.644 179.357 177.584 0.215 0.000 1.074 264 A CA -0.148 52.082 52.037 0.323 0.000 0.774 264 A CB -0.339 18.906 19.000 0.409 0.000 1.015 264 A HN 1.415 nan 8.150 nan 0.000 0.498 265 A N 1.282 124.234 122.820 0.220 0.000 2.206 265 A HA 0.344 4.686 4.320 0.036 0.000 0.211 265 A C 0.916 178.567 177.584 0.112 0.000 1.158 265 A CA 1.268 53.388 52.037 0.139 0.000 0.761 265 A CB -0.261 18.808 19.000 0.114 0.000 0.801 265 A HN 1.011 nan 8.150 nan 0.000 0.473 266 R N -1.398 119.183 120.500 0.135 0.000 2.716 266 R HA 0.464 4.826 4.340 0.036 0.000 0.271 266 R C -2.066 174.319 176.300 0.141 0.000 1.028 266 R CA -0.933 55.228 56.100 0.102 0.000 0.883 266 R CB -0.135 30.202 30.300 0.062 0.000 1.250 266 R HN -0.105 nan 8.270 nan 0.000 0.465 267 D N 0.338 120.803 120.400 0.109 0.000 2.472 267 D HA 0.290 4.952 4.640 0.036 0.000 0.237 267 D C -0.052 176.353 176.300 0.175 0.000 1.141 267 D CA 0.643 54.725 54.000 0.137 0.000 0.875 267 D CB 1.252 42.108 40.800 0.093 0.000 1.192 267 D HN 0.611 nan 8.370 nan 0.000 0.450 268 T N -0.899 113.810 114.554 0.258 0.000 2.606 268 T HA 0.596 4.967 4.350 0.036 0.000 0.280 268 T C -1.463 173.386 174.700 0.249 0.000 1.074 268 T CA -0.180 62.071 62.100 0.251 0.000 1.140 268 T CB 0.672 69.769 68.868 0.382 0.000 1.631 268 T HN 0.476 nan 8.240 nan 0.000 0.464 269 S N -0.410 115.365 115.700 0.125 0.000 2.588 269 S HA 0.526 5.018 4.470 0.036 0.000 0.269 269 S C 0.425 174.888 174.600 -0.228 0.000 1.157 269 S CA -0.463 57.796 58.200 0.098 0.000 0.824 269 S CB 0.988 64.253 63.200 0.108 0.000 1.126 269 S HN 0.639 nan 8.310 nan 0.000 0.464 270 I N 1.497 121.995 120.570 -0.120 0.000 2.361 270 I HA -0.067 4.125 4.170 0.036 0.000 0.251 270 I C 2.273 178.316 176.117 -0.123 0.000 1.133 270 I CA 1.766 62.928 61.300 -0.229 0.000 1.413 270 I CB -0.589 37.425 38.000 0.023 0.000 1.073 270 I HN 0.779 nan 8.210 nan 0.000 0.424 271 Q N 0.666 120.446 119.800 -0.034 0.000 2.084 271 Q HA -0.232 4.129 4.340 0.036 0.000 0.202 271 Q C 2.065 178.051 176.000 -0.024 0.000 0.978 271 Q CA 2.216 58.014 55.803 -0.010 0.000 0.844 271 Q CB -0.515 28.235 28.738 0.020 0.000 0.898 271 Q HN 0.716 nan 8.270 nan 0.000 0.426 272 E N -0.021 120.176 120.200 -0.005 0.000 2.106 272 E HA -0.148 4.224 4.350 0.036 0.000 0.192 272 E C 1.911 178.514 176.600 0.006 0.000 0.984 272 E CA 1.035 57.478 56.400 0.072 0.000 0.806 272 E CB -0.384 29.435 29.700 0.199 0.000 0.750 272 E HN 0.326 nan 8.360 nan 0.000 0.458 273 I N 2.141 122.541 120.570 -0.283 0.000 2.179 273 I HA -0.262 3.930 4.170 0.036 0.000 0.242 273 I C 2.397 178.260 176.117 -0.423 0.000 1.088 273 I CA 1.840 62.752 61.300 -0.648 0.000 1.357 273 I CB -0.269 37.256 38.000 -0.792 0.000 1.051 273 I HN 0.111 nan 8.210 nan 0.000 0.409 274 D N 0.739 120.985 120.400 -0.256 0.000 2.106 274 D HA -0.248 4.414 4.640 0.036 0.000 0.191 274 D C 2.191 178.397 176.300 -0.155 0.000 0.997 274 D CA 1.735 55.651 54.000 -0.140 0.000 0.834 274 D CB 0.014 40.846 40.800 0.053 0.000 0.956 274 D HN 0.326 nan 8.370 nan 0.000 0.448 275 A N 0.336 123.098 122.820 -0.097 0.000 1.902 275 A HA -0.006 4.335 4.320 0.036 0.000 0.217 275 A C 2.371 179.901 177.584 -0.090 0.000 1.181 275 A CA 2.243 54.233 52.037 -0.079 0.000 0.623 275 A CB -1.130 17.859 19.000 -0.018 0.000 0.818 275 A HN 0.376 nan 8.150 nan 0.000 0.443 276 A N -0.253 122.534 122.820 -0.054 0.000 1.877 276 A HA -0.027 4.314 4.320 0.036 0.000 0.216 276 A C 2.180 179.679 177.584 -0.143 0.000 1.186 276 A CA 1.437 53.469 52.037 -0.008 0.000 0.620 276 A CB -0.653 18.462 19.000 0.192 0.000 0.822 276 A HN 0.466 nan 8.150 nan 0.000 0.443 277 L N -0.537 120.507 121.223 -0.298 0.000 1.990 277 L HA -0.288 4.073 4.340 0.036 0.000 0.213 277 L C 2.678 179.374 176.870 -0.290 0.000 1.072 277 L CA 2.159 56.762 54.840 -0.394 0.000 0.755 277 L CB -0.510 41.031 42.059 -0.863 0.000 0.889 277 L HN 0.385 nan 8.230 nan 0.000 0.432 278 K N -0.468 119.727 120.400 -0.341 0.000 2.032 278 K HA -0.249 4.092 4.320 0.036 0.000 0.209 278 K C 2.223 178.694 176.600 -0.215 0.000 1.048 278 K CA 1.649 57.652 56.287 -0.474 0.000 0.927 278 K CB -0.272 31.844 32.500 -0.641 0.000 0.712 278 K HN 0.202 nan 8.250 nan 0.000 0.441 279 R N 0.924 121.332 120.500 -0.153 0.000 2.081 279 R HA -0.138 4.224 4.340 0.036 0.000 0.235 279 R C 2.243 178.456 176.300 -0.145 0.000 1.131 279 R CA 1.489 57.536 56.100 -0.088 0.000 0.960 279 R CB -0.263 30.010 30.300 -0.044 0.000 0.856 279 R HN 0.208 nan 8.270 nan 0.000 0.436 280 A N 0.534 123.205 122.820 -0.249 0.000 1.902 280 A HA -0.185 4.157 4.320 0.036 0.000 0.217 280 A C 2.194 179.536 177.584 -0.403 0.000 1.181 280 A CA 1.912 53.597 52.037 -0.587 0.000 0.623 280 A CB -0.772 17.847 19.000 -0.635 0.000 0.818 280 A HN 0.630 nan 8.150 nan 0.000 0.443 281 S N -0.019 115.578 115.700 -0.172 0.000 2.419 281 S HA -0.145 4.347 4.470 0.036 0.000 0.233 281 S C 1.628 176.234 174.600 0.010 0.000 1.016 281 S CA 1.495 59.682 58.200 -0.022 0.000 0.974 281 S CB -0.354 62.940 63.200 0.156 0.000 0.786 281 S HN 0.627 nan 8.310 nan 0.000 0.492 282 K N 1.039 121.445 120.400 0.009 0.000 2.426 282 K HA 0.097 4.439 4.320 0.036 0.000 0.193 282 K C 1.616 178.217 176.600 0.002 0.000 1.028 282 K CA 1.074 57.381 56.287 0.034 0.000 1.047 282 K CB 0.161 32.695 32.500 0.057 0.000 0.821 282 K HN 0.745 nan 8.250 nan 0.000 0.513 283 T N -1.928 112.591 114.554 -0.057 0.000 2.233 283 T HA -0.035 4.336 4.350 0.036 0.000 0.172 283 T C 1.633 176.339 174.700 0.011 0.000 0.740 283 T CA -0.278 61.815 62.100 -0.011 0.000 1.172 283 T CB -0.863 68.027 68.868 0.038 0.000 2.941 283 T HN 0.200 nan 8.240 nan 0.000 0.398 284 Y N 0.849 121.185 120.300 0.061 0.000 2.571 284 Y HA 0.380 4.952 4.550 0.036 0.000 0.294 284 Y C 1.866 177.824 175.900 0.097 0.000 1.141 284 Y CA 0.221 58.368 58.100 0.080 0.000 1.308 284 Y CB -0.582 37.925 38.460 0.079 0.000 1.002 284 Y HN 0.049 nan 8.280 nan 0.000 0.551 285 M N 1.176 120.666 119.600 -0.183 0.000 2.383 285 M HA 0.129 4.631 4.480 0.036 0.000 0.247 285 M C 0.393 176.684 176.300 -0.014 0.000 1.117 285 M CA -0.206 55.065 55.300 -0.049 0.000 0.995 285 M CB -0.480 32.034 32.600 -0.143 0.000 1.480 285 M HN 0.164 nan 8.290 nan 0.000 0.485 286 K N 1.166 121.562 120.400 -0.008 0.000 2.491 286 K HA 0.125 4.467 4.320 0.036 0.000 0.279 286 K C 1.117 177.727 176.600 0.015 0.000 1.026 286 K CA 1.357 57.650 56.287 0.011 0.000 1.070 286 K CB 0.195 32.708 32.500 0.021 0.000 0.887 286 K HN 0.534 nan 8.250 nan 0.000 0.481 287 G N 3.814 112.621 108.800 0.011 0.000 2.225 287 G HA2 -0.230 3.751 3.960 0.036 0.000 0.254 287 G HA3 -0.230 3.751 3.960 0.036 0.000 0.254 287 G C 0.569 175.468 174.900 -0.002 0.000 0.988 287 G CA 0.247 45.345 45.100 -0.003 0.000 0.625 287 G HN 0.557 nan 8.290 nan 0.000 0.527 288 I N -0.719 119.857 120.570 0.011 0.000 3.136 288 I HA 0.420 4.612 4.170 0.036 0.000 0.262 288 I C 0.917 177.056 176.117 0.037 0.000 1.132 288 I CA 0.304 61.611 61.300 0.012 0.000 1.450 288 I CB -0.601 37.404 38.000 0.008 0.000 1.315 288 I HN 0.237 nan 8.210 nan 0.000 0.460 289 L N 1.459 122.707 121.223 0.042 0.000 2.282 289 L HA 0.738 5.100 4.340 0.036 0.000 0.288 289 L C 0.051 176.982 176.870 0.102 0.000 1.033 289 L CA 0.024 54.905 54.840 0.068 0.000 0.807 289 L CB 1.079 43.160 42.059 0.036 0.000 1.209 289 L HN 0.135 nan 8.230 nan 0.000 0.423 290 G N 3.286 112.177 108.800 0.151 0.000 2.932 290 G HA2 0.636 4.618 3.960 0.036 0.000 0.283 290 G HA3 0.636 4.618 3.960 0.036 0.000 0.283 290 G C -1.752 173.336 174.900 0.314 0.000 1.336 290 G CA -0.281 44.923 45.100 0.174 0.000 1.056 290 G HN 0.766 nan 8.290 nan 0.000 0.522 291 Y N -2.672 117.719 120.300 0.150 0.000 2.638 291 Y HA 0.805 5.377 4.550 0.037 0.000 0.335 291 Y C -0.643 175.330 175.900 0.121 0.000 1.155 291 Y CA -1.183 57.027 58.100 0.183 0.000 1.046 291 Y CB 1.620 40.236 38.460 0.260 0.000 1.303 291 Y HN 0.757 nan 8.280 nan 0.000 0.460 292 T N 0.562 115.188 114.554 0.120 0.000 2.903 292 T HA 0.451 4.823 4.350 0.036 0.000 0.299 292 T C -1.311 173.455 174.700 0.111 0.000 1.093 292 T CA -0.243 61.850 62.100 -0.012 0.000 1.002 292 T CB 1.264 70.148 68.868 0.026 0.000 1.127 292 T HN 0.922 nan 8.240 nan 0.000 0.488 293 D N 1.182 121.620 120.400 0.063 0.000 2.620 293 D HA 0.268 4.930 4.640 0.036 0.000 0.260 293 D C 0.213 176.528 176.300 0.025 0.000 1.367 293 D CA -0.319 53.731 54.000 0.083 0.000 0.805 293 D CB 0.249 41.135 40.800 0.144 0.000 1.096 293 D HN 0.565 nan 8.370 nan 0.000 0.488 294 E N 0.342 120.535 120.200 -0.011 0.000 2.239 294 E HA 0.260 4.632 4.350 0.036 0.000 0.261 294 E C -0.181 176.398 176.600 -0.035 0.000 1.016 294 E CA -0.792 55.583 56.400 -0.042 0.000 0.882 294 E CB 1.070 30.715 29.700 -0.093 0.000 1.190 294 E HN 0.004 nan 8.360 nan 0.000 0.415 295 E N 1.900 122.072 120.200 -0.047 0.000 1.979 295 E HA 0.161 4.533 4.350 0.036 0.000 0.285 295 E C -0.389 176.167 176.600 -0.074 0.000 1.188 295 E CA 0.047 56.429 56.400 -0.031 0.000 1.214 295 E CB -0.340 29.345 29.700 -0.025 0.000 1.210 295 E HN 0.287 nan 8.360 nan 0.000 0.477 296 L N 1.105 122.269 121.223 -0.098 0.000 2.399 296 L HA 0.500 4.862 4.340 0.036 0.000 0.265 296 L C 0.669 177.410 176.870 -0.214 0.000 1.089 296 L CA -1.031 53.659 54.840 -0.249 0.000 0.802 296 L CB 1.169 42.934 42.059 -0.491 0.000 1.180 296 L HN 0.066 nan 8.230 nan 0.000 0.454 297 V N -2.224 117.497 119.914 -0.322 0.000 3.164 297 V HA 0.430 4.572 4.120 0.036 0.000 0.313 297 V C 0.895 176.746 176.094 -0.406 0.000 1.188 297 V CA -0.036 62.119 62.300 -0.242 0.000 1.058 297 V CB 1.310 33.076 31.823 -0.095 0.000 1.110 297 V HN 0.880 nan 8.190 nan 0.000 0.453 298 S N 0.485 116.035 115.700 -0.251 0.000 2.368 298 S HA -0.138 4.354 4.470 0.036 0.000 0.225 298 S C 1.946 176.485 174.600 -0.101 0.000 1.030 298 S CA 1.588 59.704 58.200 -0.140 0.000 0.999 298 S CB -1.016 62.290 63.200 0.177 0.000 0.844 298 S HN 1.718 nan 8.310 nan 0.000 0.459 299 A N 2.432 125.167 122.820 -0.141 0.000 2.024 299 A HA -0.127 4.214 4.320 0.036 0.000 0.220 299 A C 1.795 179.230 177.584 -0.249 0.000 1.164 299 A CA 1.633 53.570 52.037 -0.166 0.000 0.643 299 A CB -0.816 18.093 19.000 -0.152 0.000 0.806 299 A HN 0.560 nan 8.150 nan 0.000 0.451 300 D N -0.888 119.281 120.400 -0.385 0.000 2.350 300 D HA -0.084 4.578 4.640 0.036 0.000 0.216 300 D C 0.787 176.668 176.300 -0.698 0.000 0.968 300 D CA 0.866 54.528 54.000 -0.564 0.000 0.894 300 D CB -0.294 40.082 40.800 -0.706 0.000 0.909 300 D HN 0.609 nan 8.370 nan 0.000 0.520 301 F N 0.456 120.234 119.950 -0.287 0.000 2.727 301 F HA 0.237 4.786 4.527 0.036 0.000 0.302 301 F C 1.201 176.916 175.800 -0.141 0.000 1.097 301 F CA -0.413 57.468 58.000 -0.199 0.000 1.330 301 F CB -0.034 38.867 39.000 -0.165 0.000 1.084 301 F HN -0.233 nan 8.300 nan 0.000 0.578 302 I N 2.110 122.631 120.570 -0.082 0.000 2.683 302 I HA -0.137 4.054 4.170 0.036 0.000 0.286 302 I C 0.377 176.368 176.117 -0.209 0.000 1.175 302 I CA 0.465 61.681 61.300 -0.140 0.000 1.429 302 I CB 0.059 37.916 38.000 -0.238 0.000 1.371 302 I HN 0.340 nan 8.210 nan 0.000 0.569 303 N N 2.593 121.099 118.700 -0.324 0.000 2.850 303 N HA -0.192 4.570 4.740 0.036 0.000 0.249 303 N C -0.064 175.338 175.510 -0.179 0.000 1.060 303 N CA 0.723 53.343 53.050 -0.718 0.000 0.825 303 N CB -1.245 36.880 38.487 -0.604 0.000 1.132 303 N HN 0.685 nan 8.380 nan 0.000 0.564 304 D N 1.359 121.781 120.400 0.036 0.000 2.383 304 D HA 0.083 4.745 4.640 0.036 0.000 0.252 304 D C 1.001 177.462 176.300 0.268 0.000 1.166 304 D CA -0.009 54.075 54.000 0.140 0.000 0.879 304 D CB 0.345 41.268 40.800 0.204 0.000 1.164 304 D HN 0.432 nan 8.370 nan 0.000 0.462 305 N N 2.805 121.596 118.700 0.151 0.000 2.280 305 N HA -0.001 4.760 4.740 0.036 0.000 0.192 305 N C 0.210 175.740 175.510 0.033 0.000 1.109 305 N CA -0.518 52.559 53.050 0.044 0.000 0.855 305 N CB 0.606 38.841 38.487 -0.419 0.000 0.974 305 N HN 0.037 nan 8.380 nan 0.000 0.482 306 R N 0.700 121.252 120.500 0.087 0.000 2.707 306 R HA 0.185 4.547 4.340 0.036 0.000 0.270 306 R C 1.175 177.551 176.300 0.127 0.000 1.083 306 R CA -0.006 56.146 56.100 0.087 0.000 1.182 306 R CB 0.451 30.812 30.300 0.102 0.000 1.084 306 R HN -0.018 nan 8.270 nan 0.000 0.528 307 S N -0.932 114.823 115.700 0.092 0.000 2.446 307 S HA 0.050 4.542 4.470 0.036 0.000 0.225 307 S C 0.229 174.885 174.600 0.094 0.000 1.016 307 S CA 0.512 58.770 58.200 0.096 0.000 0.943 307 S CB 0.243 63.467 63.200 0.040 0.000 0.786 307 S HN 0.501 nan 8.310 nan 0.000 0.508 308 S N 0.225 115.983 115.700 0.097 0.000 2.566 308 S HA 0.592 5.084 4.470 0.036 0.000 0.273 308 S C -1.941 172.746 174.600 0.145 0.000 1.157 308 S CA -0.678 57.578 58.200 0.093 0.000 0.938 308 S CB 0.562 63.781 63.200 0.031 0.000 1.087 308 S HN 0.078 nan 8.310 nan 0.000 0.474 309 I N 5.383 126.056 120.570 0.172 0.000 2.464 309 I HA 0.305 4.496 4.170 0.036 0.000 0.277 309 I C -0.496 175.784 176.117 0.272 0.000 1.040 309 I CA -0.534 60.903 61.300 0.227 0.000 1.153 309 I CB 0.803 38.961 38.000 0.263 0.000 1.274 309 I HN 0.686 nan 8.210 nan 0.000 0.469 310 Y N 5.411 125.815 120.300 0.174 0.000 2.721 310 Y HA 0.005 4.577 4.550 0.036 0.000 0.329 310 Y C 0.453 176.504 175.900 0.253 0.000 1.211 310 Y CA 0.181 58.377 58.100 0.160 0.000 1.512 310 Y CB 0.294 38.822 38.460 0.112 0.000 1.249 310 Y HN 0.544 nan 8.280 nan 0.000 0.549 311 D N 4.842 125.068 120.400 -0.291 0.000 2.479 311 D HA 0.057 4.719 4.640 0.036 0.000 0.218 311 D C 0.814 176.720 176.300 -0.657 0.000 1.131 311 D CA 0.225 54.095 54.000 -0.216 0.000 0.916 311 D CB 1.196 42.099 40.800 0.173 0.000 1.022 311 D HN 0.791 nan 8.370 nan 0.000 0.515 312 S N 3.551 118.837 115.700 -0.690 0.000 2.356 312 S HA -0.142 4.349 4.470 0.036 0.000 0.223 312 S C 1.768 176.280 174.600 -0.145 0.000 1.032 312 S CA 1.012 58.918 58.200 -0.490 0.000 1.005 312 S CB 0.164 63.317 63.200 -0.079 0.000 0.867 312 S HN 0.375 nan 8.310 nan 0.000 0.449 313 K N 1.283 121.652 120.400 -0.050 0.000 2.057 313 K HA 0.108 4.450 4.320 0.036 0.000 0.206 313 K C 2.335 178.946 176.600 0.019 0.000 1.050 313 K CA 1.201 57.492 56.287 0.007 0.000 0.935 313 K CB -0.983 31.534 32.500 0.030 0.000 0.715 313 K HN 0.439 nan 8.250 nan 0.000 0.439 314 A N 0.886 123.721 122.820 0.025 0.000 1.972 314 A HA -0.124 4.218 4.320 0.036 0.000 0.219 314 A C 2.323 179.927 177.584 0.033 0.000 1.169 314 A CA 2.020 54.086 52.037 0.048 0.000 0.635 314 A CB -0.758 18.289 19.000 0.079 0.000 0.810 314 A HN 0.290 nan 8.150 nan 0.000 0.446 315 T N 0.334 114.892 114.554 0.007 0.000 2.698 315 T HA -0.023 4.348 4.350 0.036 0.000 0.260 315 T C 1.809 176.565 174.700 0.093 0.000 1.044 315 T CA 1.361 63.508 62.100 0.078 0.000 1.149 315 T CB -0.370 68.605 68.868 0.178 0.000 0.864 315 T HN 0.356 nan 8.240 nan 0.000 0.419 316 L N 0.835 122.103 121.223 0.076 0.000 2.191 316 L HA -0.115 4.247 4.340 0.036 0.000 0.212 316 L C 2.620 179.531 176.870 0.067 0.000 1.103 316 L CA 1.325 56.211 54.840 0.076 0.000 0.769 316 L CB -0.503 41.594 42.059 0.063 0.000 0.908 316 L HN 0.350 nan 8.230 nan 0.000 0.438 317 Q N -0.731 119.103 119.800 0.057 0.000 2.424 317 Q HA 0.022 4.384 4.340 0.036 0.000 0.204 317 Q C 0.674 176.708 176.000 0.056 0.000 0.933 317 Q CA 0.371 56.205 55.803 0.052 0.000 0.929 317 Q CB 0.332 29.096 28.738 0.043 0.000 1.037 317 Q HN 0.431 nan 8.270 nan 0.000 0.511 318 N N 0.496 119.236 118.700 0.066 0.000 2.338 318 N HA 0.150 4.912 4.740 0.036 0.000 0.251 318 N C -0.748 174.813 175.510 0.085 0.000 1.199 318 N CA 0.044 53.133 53.050 0.065 0.000 0.879 318 N CB 0.585 39.105 38.487 0.055 0.000 1.159 318 N HN 0.166 nan 8.380 nan 0.000 0.514 319 N N 0.390 119.152 118.700 0.103 0.000 2.483 319 N HA 0.382 5.144 4.740 0.036 0.000 0.285 319 N C -0.229 175.344 175.510 0.106 0.000 1.210 319 N CA -0.495 52.636 53.050 0.134 0.000 0.931 319 N CB 1.981 40.589 38.487 0.202 0.000 1.220 319 N HN -0.022 nan 8.380 nan 0.000 0.542 320 L N 2.737 124.019 121.223 0.098 0.000 2.361 320 L HA 0.211 4.573 4.340 0.036 0.000 0.278 320 L C -1.816 175.091 176.870 0.062 0.000 1.113 320 L CA -1.454 53.419 54.840 0.055 0.000 0.849 320 L CB 0.354 42.422 42.059 0.015 0.000 1.155 320 L HN 0.256 nan 8.230 nan 0.000 0.452 321 P HA -0.019 nan 4.420 nan 0.000 0.263 321 P C -0.132 177.196 177.300 0.045 0.000 1.195 321 P CA 0.059 63.190 63.100 0.051 0.000 0.762 321 P CB 0.549 32.270 31.700 0.036 0.000 0.799 322 K N -1.264 119.175 120.400 0.064 0.000 3.500 322 K HA -0.189 4.153 4.320 0.036 0.000 0.313 322 K C 0.426 177.067 176.600 0.068 0.000 1.338 322 K CA 0.807 57.132 56.287 0.062 0.000 0.963 322 K CB -1.023 31.498 32.500 0.035 0.000 1.267 322 K HN 0.503 nan 8.250 nan 0.000 0.448 323 E N 1.234 121.481 120.200 0.077 0.000 2.414 323 E HA 0.002 4.374 4.350 0.036 0.000 0.263 323 E C 0.993 177.650 176.600 0.095 0.000 1.000 323 E CA 0.470 56.874 56.400 0.007 0.000 0.914 323 E CB 0.618 30.259 29.700 -0.098 0.000 0.948 323 E HN 0.055 nan 8.360 nan 0.000 0.444 324 R N 3.601 124.106 120.500 0.008 0.000 2.316 324 R HA 0.239 4.601 4.340 0.036 0.000 0.201 324 R C 0.942 177.319 176.300 0.128 0.000 0.888 324 R CA 0.212 56.406 56.100 0.158 0.000 1.041 324 R CB 0.333 30.689 30.300 0.093 0.000 1.115 324 R HN 0.373 nan 8.270 nan 0.000 0.559 325 R N -1.126 119.227 120.500 -0.245 0.000 2.470 325 R HA 0.242 4.603 4.340 0.036 0.000 0.210 325 R C -0.150 175.720 176.300 -0.716 0.000 0.873 325 R CA 0.010 55.951 56.100 -0.265 0.000 1.015 325 R CB 0.366 30.611 30.300 -0.092 0.000 1.348 325 R HN -0.033 nan 8.270 nan 0.000 0.650 326 F N 1.913 121.208 119.950 -1.093 0.000 2.308 326 F HA 0.454 5.003 4.527 0.036 0.000 0.370 326 F C -1.073 174.117 175.800 -1.016 0.000 1.100 326 F CA -0.787 56.704 58.000 -0.848 0.000 1.108 326 F CB 0.308 39.039 39.000 -0.448 0.000 1.293 326 F HN -0.263 nan 8.300 nan 0.000 0.478 327 F N 3.791 123.381 119.950 -0.599 0.000 2.611 327 F HA 0.509 5.058 4.527 0.036 0.000 0.324 327 F C -0.539 175.083 175.800 -0.297 0.000 1.061 327 F CA -1.239 56.532 58.000 -0.383 0.000 0.954 327 F CB 1.787 40.565 39.000 -0.371 0.000 1.301 327 F HN 0.150 nan 8.300 nan 0.000 0.482 328 K N 2.073 122.570 120.400 0.162 0.000 2.292 328 K HA 0.761 5.103 4.320 0.036 0.000 0.257 328 K C -1.678 175.038 176.600 0.194 0.000 0.940 328 K CA -0.340 56.029 56.287 0.136 0.000 0.811 328 K CB 1.326 33.881 32.500 0.092 0.000 1.120 328 K HN 0.703 nan 8.250 nan 0.000 0.428 329 I N 3.953 124.628 120.570 0.176 0.000 2.545 329 I HA 0.297 4.489 4.170 0.036 0.000 0.292 329 I C -0.875 175.303 176.117 0.101 0.000 1.040 329 I CA -1.302 60.099 61.300 0.168 0.000 1.068 329 I CB 2.230 40.289 38.000 0.100 0.000 1.251 329 I HN 0.296 nan 8.210 nan 0.000 0.424 330 V N 4.427 124.408 119.914 0.112 0.000 2.417 330 V HA 0.538 4.680 4.120 0.036 0.000 0.291 330 V C -0.211 175.868 176.094 -0.025 0.000 1.024 330 V CA -0.314 61.966 62.300 -0.033 0.000 0.861 330 V CB 1.664 33.428 31.823 -0.098 0.000 0.985 330 V HN 0.775 nan 8.190 nan 0.000 0.436 331 S N 3.892 119.507 115.700 -0.141 0.000 2.546 331 S HA 0.664 5.156 4.470 0.036 0.000 0.272 331 S C -1.561 172.923 174.600 -0.193 0.000 1.140 331 S CA -0.589 57.569 58.200 -0.070 0.000 0.920 331 S CB 0.887 64.123 63.200 0.059 0.000 1.083 331 S HN 0.534 nan 8.310 nan 0.000 0.476 332 W N 3.482 124.672 121.300 -0.184 0.000 2.415 332 W HA 0.698 5.380 4.660 0.037 0.000 0.355 332 W C -0.644 175.843 176.519 -0.053 0.000 1.161 332 W CA -0.262 56.897 57.345 -0.310 0.000 1.315 332 W CB 0.740 29.477 29.460 -1.204 0.000 1.261 332 W HN 0.646 nan 8.180 nan 0.000 0.636 333 Y N -0.952 119.362 120.300 0.024 0.000 2.424 333 Y HA 0.253 4.825 4.550 0.036 0.000 0.323 333 Y C -1.165 174.794 175.900 0.098 0.000 1.174 333 Y CA -2.648 55.488 58.100 0.060 0.000 1.060 333 Y CB 0.206 38.697 38.460 0.052 0.000 1.314 333 Y HN 0.336 nan 8.280 nan 0.000 0.439 334 D N 3.760 124.294 120.400 0.223 0.000 2.374 334 D HA 0.068 4.730 4.640 0.036 0.000 0.240 334 D C 0.790 177.202 176.300 0.186 0.000 1.229 334 D CA 0.172 54.274 54.000 0.169 0.000 0.895 334 D CB 0.530 41.499 40.800 0.283 0.000 1.046 334 D HN 0.779 nan 8.370 nan 0.000 0.498 335 N N 4.007 122.684 118.700 -0.039 0.000 2.104 335 N HA -0.232 4.530 4.740 0.036 0.000 0.190 335 N C 1.029 176.674 175.510 0.225 0.000 1.024 335 N CA 1.103 54.202 53.050 0.083 0.000 0.853 335 N CB -0.124 38.267 38.487 -0.160 0.000 1.008 335 N HN 0.550 nan 8.380 nan 0.000 0.424 336 E N 0.243 120.587 120.200 0.241 0.000 2.012 336 E HA -0.138 4.233 4.350 0.036 0.000 0.197 336 E C 1.831 178.627 176.600 0.327 0.000 1.007 336 E CA 0.976 57.554 56.400 0.296 0.000 0.816 336 E CB -0.260 29.684 29.700 0.407 0.000 0.762 336 E HN 0.450 nan 8.360 nan 0.000 0.451 337 W N 1.006 122.374 121.300 0.112 0.000 2.378 337 W HA -0.096 4.585 4.660 0.034 0.000 0.313 337 W C 2.296 178.943 176.519 0.212 0.000 1.197 337 W CA 1.547 58.946 57.345 0.090 0.000 1.304 337 W CB -0.399 29.110 29.460 0.082 0.000 1.148 337 W HN 0.165 nan 8.180 nan 0.000 0.494 338 G N -0.479 108.567 108.800 0.410 0.000 2.491 338 G HA2 -0.402 3.580 3.960 0.036 0.000 0.218 338 G HA3 -0.402 3.580 3.960 0.036 0.000 0.218 338 G C 1.308 176.329 174.900 0.202 0.000 1.180 338 G CA 1.330 46.596 45.100 0.276 0.000 0.774 338 G HN 0.404 nan 8.290 nan 0.000 0.562 339 Y N 1.744 122.111 120.300 0.111 0.000 2.224 339 Y HA -0.145 4.426 4.550 0.036 0.000 0.289 339 Y C 3.165 179.051 175.900 -0.024 0.000 1.146 339 Y CA 1.843 59.973 58.100 0.050 0.000 1.182 339 Y CB 0.022 38.530 38.460 0.080 0.000 0.983 339 Y HN 0.243 nan 8.280 nan 0.000 0.524 340 S N -0.665 115.024 115.700 -0.018 0.000 2.368 340 S HA -0.205 4.286 4.470 0.036 0.000 0.225 340 S C 1.706 176.094 174.600 -0.353 0.000 1.030 340 S CA 1.315 59.374 58.200 -0.234 0.000 0.999 340 S CB -0.537 62.460 63.200 -0.338 0.000 0.844 340 S HN 0.615 nan 8.310 nan 0.000 0.459 341 H N 1.063 119.934 119.070 -0.331 0.000 2.387 341 H HA 0.056 4.633 4.556 0.035 0.000 0.299 341 H C 2.274 177.447 175.328 -0.259 0.000 1.090 341 H CA 1.042 56.917 56.048 -0.289 0.000 1.332 341 H CB 0.030 29.649 29.762 -0.239 0.000 1.386 341 H HN 0.177 nan 8.280 nan 0.000 0.516 342 R N 0.611 121.018 120.500 -0.155 0.000 2.092 342 R HA -0.071 4.290 4.340 0.036 0.000 0.231 342 R C 2.522 178.624 176.300 -0.331 0.000 1.119 342 R CA 0.473 56.429 56.100 -0.240 0.000 0.970 342 R CB -0.979 29.169 30.300 -0.254 0.000 0.864 342 R HN 0.171 nan 8.270 nan 0.000 0.440 343 V N 0.896 120.545 119.914 -0.442 0.000 2.252 343 V HA -0.235 3.906 4.120 0.036 0.000 0.249 343 V C 2.601 178.535 176.094 -0.267 0.000 1.056 343 V CA 1.861 63.938 62.300 -0.372 0.000 1.022 343 V CB -0.579 31.033 31.823 -0.351 0.000 0.641 343 V HN 0.024 nan 8.190 nan 0.000 0.445 344 V N 0.086 119.847 119.914 -0.256 0.000 2.343 344 V HA -0.263 3.878 4.120 0.036 0.000 0.247 344 V C 2.299 178.270 176.094 -0.206 0.000 1.051 344 V CA 2.178 64.342 62.300 -0.226 0.000 1.036 344 V CB -0.815 30.864 31.823 -0.240 0.000 0.654 344 V HN 0.538 nan 8.190 nan 0.000 0.451 345 D N 0.025 120.309 120.400 -0.193 0.000 2.133 345 D HA -0.181 4.480 4.640 0.036 0.000 0.195 345 D C 1.969 178.144 176.300 -0.208 0.000 0.997 345 D CA 1.358 55.245 54.000 -0.189 0.000 0.840 345 D CB -0.337 40.342 40.800 -0.201 0.000 0.947 345 D HN 0.371 nan 8.370 nan 0.000 0.452 346 L N 0.413 121.499 121.223 -0.228 0.000 2.093 346 L HA -0.111 4.251 4.340 0.036 0.000 0.208 346 L C 2.169 178.917 176.870 -0.203 0.000 1.085 346 L CA 1.218 55.933 54.840 -0.210 0.000 0.755 346 L CB -0.325 41.608 42.059 -0.210 0.000 0.904 346 L HN -0.123 nan 8.230 nan 0.000 0.435 347 V N -0.098 119.678 119.914 -0.230 0.000 2.358 347 V HA -0.230 3.911 4.120 0.036 0.000 0.246 347 V C 2.677 178.555 176.094 -0.361 0.000 1.047 347 V CA 1.955 64.074 62.300 -0.302 0.000 1.035 347 V CB -0.653 30.992 31.823 -0.297 0.000 0.658 347 V HN 0.452 nan 8.190 nan 0.000 0.452 348 R N -0.652 119.691 120.500 -0.263 0.000 2.115 348 R HA -0.150 4.212 4.340 0.036 0.000 0.230 348 R C 2.306 178.510 176.300 -0.161 0.000 1.111 348 R CA 1.612 57.578 56.100 -0.224 0.000 0.976 348 R CB -0.463 29.741 30.300 -0.160 0.000 0.870 348 R HN 0.684 nan 8.270 nan 0.000 0.445 349 H N 0.746 119.690 119.070 -0.211 0.000 2.363 349 H HA 0.020 4.598 4.556 0.036 0.000 0.301 349 H C 2.022 177.275 175.328 -0.125 0.000 1.074 349 H CA 1.678 57.644 56.048 -0.136 0.000 1.354 349 H CB 0.030 29.699 29.762 -0.155 0.000 1.397 349 H HN -0.008 nan 8.280 nan 0.000 0.516 350 M N -0.074 119.334 119.600 -0.320 0.000 2.117 350 M HA -0.125 4.376 4.480 0.036 0.000 0.262 350 M C 2.625 178.854 176.300 -0.118 0.000 1.065 350 M CA 1.568 56.610 55.300 -0.431 0.000 1.114 350 M CB -0.164 32.110 32.600 -0.542 0.000 1.361 350 M HN 0.489 nan 8.290 nan 0.000 0.408 351 A N 0.226 122.903 122.820 -0.239 0.000 1.933 351 A HA -0.169 4.172 4.320 0.036 0.000 0.218 351 A C 2.288 179.837 177.584 -0.059 0.000 1.175 351 A CA 2.109 54.046 52.037 -0.165 0.000 0.628 351 A CB -0.892 17.890 19.000 -0.364 0.000 0.814 351 A HN 0.595 nan 8.150 nan 0.000 0.444 352 S N -0.144 115.487 115.700 -0.115 0.000 2.387 352 S HA -0.097 4.394 4.470 0.036 0.000 0.226 352 S C 1.836 176.412 174.600 -0.040 0.000 1.026 352 S CA 1.208 59.365 58.200 -0.072 0.000 0.972 352 S CB -0.259 62.898 63.200 -0.071 0.000 0.814 352 S HN 0.602 nan 8.310 nan 0.000 0.477 353 K N 1.157 121.518 120.400 -0.065 0.000 2.076 353 K HA -0.009 4.332 4.320 0.036 0.000 0.204 353 K C 1.600 178.257 176.600 0.094 0.000 1.051 353 K CA 1.290 57.593 56.287 0.027 0.000 0.949 353 K CB -0.334 32.203 32.500 0.060 0.000 0.726 353 K HN 0.371 nan 8.250 nan 0.000 0.443 354 D N 0.884 121.386 120.400 0.171 0.000 2.178 354 D HA -0.132 4.530 4.640 0.036 0.000 0.201 354 D C 1.965 178.322 176.300 0.095 0.000 0.980 354 D CA 1.011 55.106 54.000 0.160 0.000 0.842 354 D CB -0.095 40.848 40.800 0.238 0.000 0.948 354 D HN 0.141 nan 8.370 nan 0.000 0.472 355 R N 0.511 121.056 120.500 0.075 0.000 2.062 355 R HA -0.039 4.323 4.340 0.036 0.000 0.231 355 R C 2.492 178.812 176.300 0.033 0.000 1.136 355 R CA 1.285 57.414 56.100 0.048 0.000 0.948 355 R CB -0.096 30.222 30.300 0.030 0.000 0.845 355 R HN 0.043 nan 8.270 nan 0.000 0.430 356 S N 0.782 116.498 115.700 0.027 0.000 2.383 356 S HA -0.191 4.301 4.470 0.036 0.000 0.229 356 S C 2.031 176.643 174.600 0.019 0.000 1.030 356 S CA 1.225 59.438 58.200 0.021 0.000 1.002 356 S CB -0.279 62.934 63.200 0.021 0.000 0.829 356 S HN 0.484 nan 8.310 nan 0.000 0.467 357 A N 2.474 125.307 122.820 0.023 0.000 1.851 357 A HA -0.191 4.151 4.320 0.036 0.000 0.216 357 A C 2.149 179.739 177.584 0.011 0.000 1.195 357 A CA 1.672 53.716 52.037 0.012 0.000 0.622 357 A CB -0.678 18.329 19.000 0.011 0.000 0.831 357 A HN 0.467 nan 8.150 nan 0.000 0.444 358 R N -0.361 120.149 120.500 0.018 0.000 2.154 358 R HA -0.088 4.273 4.340 0.036 0.000 0.248 358 R C 0.686 176.991 176.300 0.009 0.000 1.155 358 R CA 0.688 56.797 56.100 0.013 0.000 0.979 358 R CB -0.960 29.351 30.300 0.019 0.000 0.869 358 R HN 0.504 nan 8.270 nan 0.000 0.452 359 L N 0.000 121.229 121.223 0.010 0.000 2.949 359 L HA 0.000 4.362 4.340 0.036 0.000 0.249 359 L CA 0.000 54.844 54.840 0.008 0.000 0.813 359 L CB 0.000 42.064 42.059 0.008 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502