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 3i56_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 Q N 0.805 120.558 119.800 -0.079 0.000 2.377 2 Q HA 0.877 5.217 4.340 -0.000 0.000 0.271 2 Q C -1.253 174.679 176.000 -0.114 0.000 1.077 2 Q CA -0.791 54.956 55.803 -0.093 0.000 0.820 2 Q CB 2.025 30.720 28.738 -0.071 0.000 1.347 2 Q HN 0.653 nan 8.270 nan 0.000 0.444 3 A N 1.218 123.957 122.820 -0.136 0.000 2.343 3 A HA 0.664 4.984 4.320 -0.000 0.000 0.308 3 A C -0.707 176.802 177.584 -0.125 0.000 1.092 3 A CA -0.813 51.137 52.037 -0.144 0.000 0.751 3 A CB 1.042 19.910 19.000 -0.219 0.000 1.203 3 A HN 0.674 nan 8.150 nan 0.000 0.452 4 T N 3.764 118.251 114.554 -0.112 0.000 2.737 4 T HA 0.365 4.715 4.350 -0.000 0.000 0.296 4 T C 0.374 174.900 174.700 -0.289 0.000 0.922 4 T CA 0.415 62.389 62.100 -0.210 0.000 1.079 4 T CB -0.443 68.281 68.868 -0.239 0.000 0.892 4 T HN 0.429 nan 8.240 nan 0.000 0.514 5 I N 3.394 123.794 120.570 -0.285 0.000 2.519 5 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 5 I C -0.396 175.497 176.117 -0.373 0.000 1.047 5 I CA -0.547 60.635 61.300 -0.197 0.000 1.381 5 I CB 0.473 38.411 38.000 -0.103 0.000 1.417 5 I HN 0.550 nan 8.210 nan 0.000 0.540 6 Y N 2.661 122.956 120.300 -0.007 0.000 2.446 6 Y HA 0.296 4.846 4.550 -0.000 0.000 0.345 6 Y C -0.068 175.846 175.900 0.023 0.000 0.984 6 Y CA -1.109 56.994 58.100 0.005 0.000 1.058 6 Y CB 1.373 39.834 38.460 0.001 0.000 1.220 6 Y HN 0.617 nan 8.280 nan 0.000 0.455 7 D N 0.297 120.806 120.400 0.181 0.000 2.451 7 D HA 0.177 4.817 4.640 -0.000 0.000 0.259 7 D C 0.636 177.026 176.300 0.151 0.000 1.201 7 D CA -0.572 53.507 54.000 0.132 0.000 1.028 7 D CB 0.774 41.626 40.800 0.086 0.000 1.095 7 D HN 0.514 nan 8.370 nan 0.000 0.539 8 L N -0.451 120.850 121.223 0.129 0.000 2.642 8 L HA -0.076 4.264 4.340 -0.000 0.000 0.236 8 L C 0.636 177.567 176.870 0.101 0.000 1.169 8 L CA 0.954 55.872 54.840 0.129 0.000 0.851 8 L CB -0.453 41.671 42.059 0.109 0.000 0.968 8 L HN 0.408 nan 8.230 nan 0.000 0.453 9 D N -0.424 120.033 120.400 0.095 0.000 2.417 9 D HA 0.107 4.747 4.640 -0.000 0.000 0.207 9 D C 1.386 177.736 176.300 0.083 0.000 1.075 9 D CA 0.938 54.983 54.000 0.075 0.000 0.851 9 D CB 0.917 41.755 40.800 0.063 0.000 0.976 9 D HN 0.270 nan 8.370 nan 0.000 0.505 10 G N 1.803 110.678 108.800 0.124 0.000 2.203 10 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.231 10 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.231 10 G C -0.260 174.799 174.900 0.264 0.000 1.058 10 G CA -0.500 44.685 45.100 0.141 0.000 0.781 10 G HN 0.114 nan 8.290 nan 0.000 0.496 11 N N 0.372 119.233 118.700 0.269 0.000 2.319 11 N HA 0.559 5.299 4.740 -0.000 0.000 0.305 11 N C 0.461 176.029 175.510 0.096 0.000 1.103 11 N CA 0.144 53.308 53.050 0.190 0.000 0.815 11 N CB 1.418 39.960 38.487 0.092 0.000 1.288 11 N HN 0.423 nan 8.380 nan 0.000 0.493 12 T N -1.775 112.756 114.554 -0.038 0.000 2.891 12 T HA -0.010 4.340 4.350 -0.000 0.000 0.258 12 T C 0.221 174.825 174.700 -0.161 0.000 0.942 12 T CA -0.223 61.723 62.100 -0.256 0.000 1.200 12 T CB -0.296 68.450 68.868 -0.203 0.000 0.922 12 T HN 0.235 nan 8.240 nan 0.000 0.585 13 D N 3.007 123.308 120.400 -0.165 0.000 3.168 13 D HA 0.361 5.001 4.640 -0.000 0.000 0.255 13 D C 1.152 177.391 176.300 -0.101 0.000 1.314 13 D CA 0.763 54.709 54.000 -0.089 0.000 0.900 13 D CB -0.525 40.252 40.800 -0.038 0.000 1.072 13 D HN 1.055 nan 8.370 nan 0.000 0.487 14 G N 1.443 110.172 108.800 -0.120 0.000 2.627 14 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.214 14 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.214 14 G C -0.923 173.896 174.900 -0.134 0.000 1.331 14 G CA -0.286 44.752 45.100 -0.103 0.000 0.891 14 G HN 0.409 nan 8.290 nan 0.000 0.539 15 E N -2.250 117.887 120.200 -0.104 0.000 2.397 15 E HA 0.562 4.912 4.350 -0.000 0.000 0.293 15 E C -1.022 175.527 176.600 -0.085 0.000 0.930 15 E CA -1.137 55.198 56.400 -0.109 0.000 0.793 15 E CB 1.658 31.290 29.700 -0.114 0.000 1.259 15 E HN 0.828 nan 8.360 nan 0.000 0.406 16 V N 1.544 121.405 119.914 -0.089 0.000 2.994 16 V HA 0.280 4.400 4.120 -0.000 0.000 0.318 16 V C -0.126 175.909 176.094 -0.098 0.000 1.085 16 V CA -0.939 61.313 62.300 -0.079 0.000 0.998 16 V CB 1.742 33.525 31.823 -0.068 0.000 1.063 16 V HN 0.742 nan 8.190 nan 0.000 0.447 17 D N 2.062 122.411 120.400 -0.085 0.000 2.455 17 D HA 0.145 4.785 4.640 -0.000 0.000 0.241 17 D C -0.228 175.990 176.300 -0.136 0.000 1.138 17 D CA -0.072 53.872 54.000 -0.093 0.000 0.877 17 D CB 1.218 41.980 40.800 -0.064 0.000 1.187 17 D HN 0.257 nan 8.370 nan 0.000 0.451 18 L N 5.125 126.246 121.223 -0.171 0.000 2.315 18 L HA 0.242 4.582 4.340 -0.000 0.000 0.283 18 L C -2.095 174.673 176.870 -0.169 0.000 1.089 18 L CA -1.405 53.266 54.840 -0.282 0.000 0.833 18 L CB 0.449 42.312 42.059 -0.327 0.000 1.170 18 L HN 0.158 nan 8.230 nan 0.000 0.442 19 P HA -0.005 nan 4.420 nan 0.000 0.267 19 P C -0.228 177.146 177.300 0.124 0.000 1.201 19 P CA -0.084 63.034 63.100 0.030 0.000 0.775 19 P CB 0.656 32.405 31.700 0.082 0.000 0.854 20 D N 0.710 121.158 120.400 0.080 0.000 2.311 20 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 20 D C 1.671 178.017 176.300 0.076 0.000 0.972 20 D CA 1.147 55.187 54.000 0.067 0.000 0.887 20 D CB -0.302 40.518 40.800 0.033 0.000 0.915 20 D HN 0.248 nan 8.370 nan 0.000 0.497 21 V N -1.933 118.037 119.914 0.093 0.000 2.809 21 V HA -0.118 4.002 4.120 -0.000 0.000 0.256 21 V C 1.818 177.855 176.094 -0.094 0.000 1.080 21 V CA 0.946 63.235 62.300 -0.019 0.000 1.102 21 V CB -1.087 30.680 31.823 -0.094 0.000 0.705 21 V HN -0.074 nan 8.190 nan 0.000 0.475 22 F N 0.998 120.911 119.950 -0.061 0.000 2.811 22 F HA 0.245 4.772 4.527 -0.000 0.000 0.301 22 F C 2.082 177.858 175.800 -0.041 0.000 1.151 22 F CA 0.708 58.671 58.000 -0.063 0.000 1.412 22 F CB -0.296 38.643 39.000 -0.101 0.000 1.113 22 F HN 0.245 nan 8.300 nan 0.000 0.579 23 E N -1.067 119.194 120.200 0.101 0.000 2.498 23 E HA 0.078 4.428 4.350 -0.000 0.000 0.203 23 E C 0.275 176.886 176.600 0.018 0.000 1.013 23 E CA -0.029 56.404 56.400 0.055 0.000 0.927 23 E CB 0.355 30.083 29.700 0.046 0.000 1.012 23 E HN 0.051 nan 8.360 nan 0.000 0.482 24 T N 4.116 118.666 114.554 -0.007 0.000 2.888 24 T HA 0.094 4.444 4.350 -0.000 0.000 0.301 24 T C -2.204 172.485 174.700 -0.019 0.000 1.001 24 T CA -1.108 60.978 62.100 -0.023 0.000 1.147 24 T CB 0.616 69.453 68.868 -0.053 0.000 0.931 24 T HN 0.031 nan 8.240 nan 0.000 0.541 25 P HA 0.100 nan 4.420 nan 0.000 0.268 25 P C -0.361 176.932 177.300 -0.012 0.000 1.204 25 P CA -0.321 62.776 63.100 -0.006 0.000 0.768 25 P CB 0.373 32.071 31.700 -0.003 0.000 0.842 26 V N 4.949 124.859 119.914 -0.006 0.000 2.485 26 V HA 0.030 4.150 4.120 -0.000 0.000 0.287 26 V C 1.219 177.310 176.094 -0.005 0.000 1.022 26 V CA 0.572 62.867 62.300 -0.007 0.000 1.067 26 V CB -0.520 31.304 31.823 0.002 0.000 0.967 26 V HN 0.513 nan 8.190 nan 0.000 0.479 27 R N 3.322 123.817 120.500 -0.009 0.000 2.564 27 R HA 0.260 4.600 4.340 -0.000 0.000 0.282 27 R C 1.407 177.703 176.300 -0.005 0.000 1.573 27 R CA 0.413 56.509 56.100 -0.007 0.000 1.588 27 R CB 0.549 30.843 30.300 -0.010 0.000 1.154 27 R HN 0.878 nan 8.270 nan 0.000 0.606 28 S N 0.745 116.444 115.700 -0.001 0.000 2.407 28 S HA -0.270 4.200 4.470 -0.000 0.000 0.235 28 S C 1.454 176.054 174.600 0.000 0.000 1.036 28 S CA 1.665 59.866 58.200 0.001 0.000 1.013 28 S CB -0.245 62.958 63.200 0.005 0.000 0.820 28 S HN 0.695 nan 8.310 nan 0.000 0.476 29 D N 2.238 122.638 120.400 -0.000 0.000 2.084 29 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 29 D C 2.134 178.433 176.300 -0.002 0.000 0.985 29 D CA 1.039 55.039 54.000 -0.001 0.000 0.826 29 D CB -0.750 40.050 40.800 -0.001 0.000 0.978 29 D HN 0.495 nan 8.370 nan 0.000 0.456 30 L N 0.135 121.356 121.223 -0.004 0.000 2.131 30 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 30 L C 2.819 179.685 176.870 -0.007 0.000 1.092 30 L CA 0.579 55.416 54.840 -0.006 0.000 0.759 30 L CB -0.285 41.769 42.059 -0.008 0.000 0.903 30 L HN -0.002 nan 8.230 nan 0.000 0.435 31 I N -0.312 120.254 120.570 -0.007 0.000 2.252 31 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 31 I C 2.591 178.706 176.117 -0.003 0.000 1.102 31 I CA 1.358 62.653 61.300 -0.008 0.000 1.385 31 I CB -0.706 37.289 38.000 -0.008 0.000 1.064 31 I HN 0.231 nan 8.210 nan 0.000 0.414 32 G N 0.543 109.342 108.800 -0.001 0.000 2.422 32 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 32 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 32 G C 1.709 176.609 174.900 0.001 0.000 1.140 32 G CA 0.564 45.664 45.100 0.001 0.000 0.775 32 G HN 0.297 nan 8.290 nan 0.000 0.545 33 K N 0.394 120.794 120.400 -0.001 0.000 2.103 33 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 33 K C 2.721 179.321 176.600 -0.000 0.000 1.052 33 K CA 1.017 57.304 56.287 -0.000 0.000 0.945 33 K CB -0.206 32.293 32.500 -0.001 0.000 0.722 33 K HN 0.189 nan 8.250 nan 0.000 0.443 34 A N 0.399 123.218 122.820 -0.001 0.000 1.968 34 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 34 A C 2.085 179.669 177.584 0.000 0.000 1.169 34 A CA 1.109 53.146 52.037 -0.002 0.000 0.638 34 A CB -0.244 18.753 19.000 -0.004 0.000 0.812 34 A HN 0.159 nan 8.150 nan 0.000 0.446 35 V N -0.429 119.485 119.914 0.001 0.000 2.488 35 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 35 V C 2.545 178.641 176.094 0.004 0.000 1.046 35 V CA 1.879 64.180 62.300 0.002 0.000 1.053 35 V CB -0.683 31.141 31.823 0.003 0.000 0.679 35 V HN 0.597 nan 8.190 nan 0.000 0.458 36 R N 0.129 120.632 120.500 0.004 0.000 2.092 36 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 36 R C 2.292 178.595 176.300 0.006 0.000 1.119 36 R CA 1.523 57.626 56.100 0.005 0.000 0.970 36 R CB -0.330 29.972 30.300 0.005 0.000 0.864 36 R HN 0.504 nan 8.270 nan 0.000 0.440 37 A N 0.530 123.353 122.820 0.005 0.000 1.873 37 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 37 A C 2.299 179.888 177.584 0.007 0.000 1.186 37 A CA 1.510 53.550 52.037 0.006 0.000 0.616 37 A CB -0.690 18.312 19.000 0.004 0.000 0.823 37 A HN 0.478 nan 8.150 nan 0.000 0.442 38 A N -0.748 122.075 122.820 0.006 0.000 1.902 38 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 38 A C 2.108 179.697 177.584 0.008 0.000 1.181 38 A CA 1.650 53.691 52.037 0.007 0.000 0.623 38 A CB -0.545 18.458 19.000 0.005 0.000 0.818 38 A HN 0.646 nan 8.150 nan 0.000 0.443 39 Q N -1.022 118.783 119.800 0.008 0.000 2.230 39 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 39 Q C 2.255 178.263 176.000 0.012 0.000 0.963 39 Q CA 1.061 56.869 55.803 0.009 0.000 0.866 39 Q CB -0.227 28.516 28.738 0.008 0.000 0.931 39 Q HN 0.701 nan 8.270 nan 0.000 0.452 40 A N 0.938 123.766 122.820 0.014 0.000 1.984 40 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 40 A C 1.619 179.215 177.584 0.020 0.000 1.173 40 A CA 0.609 52.657 52.037 0.018 0.000 0.673 40 A CB -0.094 18.916 19.000 0.018 0.000 0.830 40 A HN 0.233 nan 8.150 nan 0.000 0.453 41 N N 0.522 119.231 118.700 0.016 0.000 2.443 41 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 41 N C 1.461 176.981 175.510 0.017 0.000 1.037 41 N CA 1.365 54.424 53.050 0.015 0.000 0.896 41 N CB -0.275 38.219 38.487 0.012 0.000 0.959 41 N HN 0.785 nan 8.380 nan 0.000 0.442 42 R N -0.384 120.126 120.500 0.017 0.000 2.359 42 R HA 0.251 4.591 4.340 -0.000 0.000 0.231 42 R C -0.099 176.214 176.300 0.021 0.000 0.913 42 R CA -0.225 55.885 56.100 0.017 0.000 1.075 42 R CB 0.167 30.475 30.300 0.013 0.000 1.087 42 R HN -0.243 nan 8.270 nan 0.000 0.515 43 K N 2.275 122.692 120.400 0.027 0.000 2.297 43 K HA 0.128 4.448 4.320 -0.000 0.000 0.286 43 K C -0.491 176.141 176.600 0.054 0.000 1.053 43 K CA -0.069 56.241 56.287 0.038 0.000 0.940 43 K CB 1.237 33.766 32.500 0.048 0.000 1.019 43 K HN 0.184 nan 8.250 nan 0.000 0.475 44 Q N 1.517 121.353 119.800 0.059 0.000 2.299 44 Q HA 0.128 4.468 4.340 -0.000 0.000 0.246 44 Q C -0.634 175.449 176.000 0.139 0.000 0.935 44 Q CA -0.444 55.404 55.803 0.075 0.000 0.887 44 Q CB 0.852 29.625 28.738 0.058 0.000 1.223 44 Q HN 0.446 nan 8.270 nan 0.000 0.439 45 D N 1.913 122.382 120.400 0.114 0.000 2.348 45 D HA 0.111 4.751 4.640 -0.000 0.000 0.253 45 D C -0.445 175.960 176.300 0.175 0.000 1.161 45 D CA 0.359 54.428 54.000 0.114 0.000 0.876 45 D CB 0.400 41.221 40.800 0.035 0.000 1.160 45 D HN 0.403 nan 8.370 nan 0.000 0.459 46 Y N 0.426 120.727 120.300 0.002 0.000 3.042 46 Y HA 0.775 5.325 4.550 -0.000 0.000 0.339 46 Y C 0.549 176.450 175.900 0.001 0.000 1.299 46 Y CA -1.053 57.049 58.100 0.002 0.000 1.059 46 Y CB 0.666 39.127 38.460 0.003 0.000 1.361 46 Y HN 0.479 nan 8.280 nan 0.000 0.755 47 G N 0.219 109.048 108.800 0.047 0.000 2.535 47 G HA2 0.310 4.270 3.960 -0.000 0.000 0.662 47 G HA3 0.310 4.270 3.960 -0.000 0.000 0.662 47 G C -1.009 173.908 174.900 0.028 0.000 1.417 47 G CA -0.624 44.433 45.100 -0.072 0.000 0.866 47 G HN 1.133 nan 8.290 nan 0.000 0.647 48 S N 0.761 116.470 115.700 0.014 0.000 2.634 48 S HA 0.576 5.046 4.470 -0.000 0.000 0.261 48 S C 0.238 174.841 174.600 0.004 0.000 1.271 48 S CA -0.219 57.995 58.200 0.024 0.000 0.985 48 S CB 1.551 64.764 63.200 0.021 0.000 0.968 48 S HN 0.857 nan 8.310 nan 0.000 0.568 49 D N 0.561 120.971 120.400 0.016 0.000 2.458 49 D HA 0.031 4.670 4.640 -0.000 0.000 0.243 49 D C 1.116 177.406 176.300 -0.017 0.000 1.146 49 D CA 0.056 54.069 54.000 0.021 0.000 0.877 49 D CB 0.647 41.477 40.800 0.050 0.000 1.176 49 D HN 0.579 nan 8.370 nan 0.000 0.461 50 E N 2.910 123.075 120.200 -0.059 0.000 2.204 50 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 50 E C 0.740 177.121 176.600 -0.364 0.000 0.990 50 E CA 1.029 57.296 56.400 -0.222 0.000 0.821 50 E CB 0.012 29.530 29.700 -0.304 0.000 0.750 50 E HN 0.658 nan 8.360 nan 0.000 0.477 51 Y N -0.092 120.204 120.300 -0.007 0.000 2.555 51 Y HA 0.329 4.878 4.550 -0.000 0.000 0.259 51 Y C 0.672 176.567 175.900 -0.008 0.000 1.179 51 Y CA -0.506 57.589 58.100 -0.008 0.000 1.230 51 Y CB 0.717 39.172 38.460 -0.007 0.000 1.146 51 Y HN -0.145 nan 8.280 nan 0.000 0.526 52 A N 0.500 123.375 122.820 0.091 0.000 2.522 52 A HA 0.417 4.737 4.320 -0.000 0.000 0.256 52 A C 1.551 179.160 177.584 0.043 0.000 1.086 52 A CA 0.943 53.017 52.037 0.060 0.000 0.763 52 A CB -0.802 18.218 19.000 0.034 0.000 1.024 52 A HN 0.886 nan 8.150 nan 0.000 0.502 53 G N 1.422 110.249 108.800 0.045 0.000 2.199 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 53 G C 0.646 175.570 174.900 0.039 0.000 0.982 53 G CA 0.556 45.674 45.100 0.030 0.000 0.632 53 G HN 0.803 nan 8.290 nan 0.000 0.529 54 L N -0.089 121.180 121.223 0.077 0.000 2.585 54 L HA 0.276 4.616 4.340 -0.000 0.000 0.226 54 L C 1.749 178.673 176.870 0.090 0.000 1.113 54 L CA -0.077 54.824 54.840 0.102 0.000 0.876 54 L CB 0.130 42.301 42.059 0.188 0.000 1.072 54 L HN 0.122 nan 8.230 nan 0.000 0.468 55 R N 0.453 120.991 120.500 0.064 0.000 4.496 55 R HA 0.178 4.518 4.340 -0.000 0.000 0.211 55 R C -0.196 176.104 176.300 -0.001 0.000 1.738 55 R CA 0.053 56.160 56.100 0.012 0.000 1.528 55 R CB -0.108 30.192 30.300 -0.000 0.000 1.414 55 R HN -0.087 nan 8.270 nan 0.000 0.812 56 T N 0.362 114.914 114.554 -0.002 0.000 3.012 56 T HA 0.294 4.644 4.350 -0.000 0.000 0.330 56 T C -2.353 172.335 174.700 -0.020 0.000 1.321 56 T CA -1.318 60.775 62.100 -0.012 0.000 1.067 56 T CB 1.743 70.606 68.868 -0.009 0.000 1.235 56 T HN 0.157 nan 8.240 nan 0.000 0.479 57 P HA 0.364 nan 4.420 nan 0.000 0.258 57 P C 0.218 177.482 177.300 -0.059 0.000 1.416 57 P CA -0.220 62.856 63.100 -0.040 0.000 0.927 57 P CB -0.315 31.361 31.700 -0.040 0.000 1.444 58 A N 0.939 123.724 122.820 -0.060 0.000 2.591 58 A HA -0.020 4.300 4.320 -0.000 0.000 0.244 58 A C 0.491 178.007 177.584 -0.113 0.000 1.031 58 A CA 0.796 52.781 52.037 -0.087 0.000 0.767 58 A CB -0.176 18.787 19.000 -0.061 0.000 0.942 58 A HN 0.171 nan 8.150 nan 0.000 0.514 59 E N 1.131 121.219 120.200 -0.187 0.000 2.277 59 E HA 0.430 4.780 4.350 -0.000 0.000 0.266 59 E C -0.653 175.768 176.600 -0.299 0.000 0.901 59 E CA -0.460 55.811 56.400 -0.215 0.000 0.782 59 E CB 2.083 31.638 29.700 -0.242 0.000 1.228 59 E HN 0.586 nan 8.360 nan 0.000 0.424 60 S N 1.473 117.044 115.700 -0.216 0.000 2.525 60 S HA 0.249 4.719 4.470 -0.000 0.000 0.278 60 S C 0.642 175.116 174.600 -0.209 0.000 1.234 60 S CA -0.435 57.659 58.200 -0.178 0.000 1.058 60 S CB 0.149 63.305 63.200 -0.072 0.000 0.983 60 S HN 0.462 nan 8.310 nan 0.000 0.495 61 F N 3.961 123.867 119.950 -0.073 0.000 2.502 61 F HA 0.184 4.711 4.527 -0.000 0.000 0.298 61 F C 1.928 177.635 175.800 -0.155 0.000 1.111 61 F CA 0.881 58.831 58.000 -0.085 0.000 1.445 61 F CB -0.288 38.681 39.000 -0.052 0.000 1.081 61 F HN 0.984 nan 8.300 nan 0.000 0.558 62 G N -0.097 108.622 108.800 -0.135 0.000 2.542 62 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.235 62 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.235 62 G C -0.310 174.346 174.900 -0.406 0.000 1.286 62 G CA -0.467 44.346 45.100 -0.478 0.000 0.904 62 G HN 0.196 nan 8.290 nan 0.000 0.577 63 S N 0.311 115.878 115.700 -0.221 0.000 2.601 63 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 63 S C 1.262 175.879 174.600 0.030 0.000 1.305 63 S CA 1.098 59.336 58.200 0.065 0.000 1.022 63 S CB 1.325 64.609 63.200 0.141 0.000 0.940 63 S HN 2.522 nan 8.310 nan 0.000 0.525 64 G N 1.728 110.554 108.800 0.042 0.000 2.797 64 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.195 64 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.195 64 G C 0.483 175.373 174.900 -0.017 0.000 1.026 64 G CA -0.170 44.934 45.100 0.007 0.000 0.759 64 G HN 0.684 nan 8.290 nan 0.000 0.475 65 R N 0.828 121.314 120.500 -0.024 0.000 2.546 65 R HA 0.527 4.867 4.340 -0.000 0.000 0.320 65 R C 1.430 177.719 176.300 -0.018 0.000 1.021 65 R CA 0.633 56.702 56.100 -0.053 0.000 1.088 65 R CB 0.431 30.649 30.300 -0.138 0.000 1.278 65 R HN 1.406 nan 8.270 nan 0.000 0.557 66 G N 1.185 109.994 108.800 0.015 0.000 2.179 66 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 66 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 66 G C -0.309 174.613 174.900 0.037 0.000 1.010 66 G CA 0.382 45.497 45.100 0.024 0.000 0.736 66 G HN 0.504 nan 8.290 nan 0.000 0.513 67 Q N -0.668 119.169 119.800 0.062 0.000 2.351 67 Q HA 0.743 5.083 4.340 -0.000 0.000 0.273 67 Q C 0.372 176.454 176.000 0.138 0.000 1.077 67 Q CA -0.401 55.452 55.803 0.082 0.000 0.843 67 Q CB 1.921 30.710 28.738 0.086 0.000 1.367 67 Q HN 0.671 nan 8.270 nan 0.000 0.449 68 A N 0.523 123.415 122.820 0.120 0.000 2.386 68 A HA 0.131 4.451 4.320 -0.000 0.000 0.248 68 A C -0.563 177.166 177.584 0.241 0.000 1.082 68 A CA -0.208 51.909 52.037 0.134 0.000 0.789 68 A CB -0.045 18.993 19.000 0.063 0.000 1.025 68 A HN 0.768 nan 8.150 nan 0.000 0.490 69 H N 0.835 119.929 119.070 0.040 0.000 3.460 69 H HA 0.292 4.848 4.556 -0.000 0.000 0.238 69 H C -0.780 174.563 175.328 0.025 0.000 1.752 69 H CA -0.378 55.694 56.048 0.040 0.000 1.503 69 H CB -0.354 29.425 29.762 0.028 0.000 1.830 69 H HN 0.260 nan 8.280 nan 0.000 0.614 70 V N 3.717 123.712 119.914 0.136 0.000 2.495 70 V HA 0.191 4.311 4.120 -0.000 0.000 0.298 70 V C -2.097 174.017 176.094 0.032 0.000 1.031 70 V CA -2.317 60.026 62.300 0.072 0.000 0.871 70 V CB 1.999 33.860 31.823 0.063 0.000 0.988 70 V HN 0.434 nan 8.190 nan 0.000 0.432 71 P HA 0.204 nan 4.420 nan 0.000 0.266 71 P C -0.654 176.618 177.300 -0.048 0.000 1.215 71 P CA 0.248 63.319 63.100 -0.049 0.000 0.763 71 P CB 0.311 31.987 31.700 -0.040 0.000 0.806 72 K N 2.856 123.196 120.400 -0.099 0.000 2.318 72 K HA 0.580 4.900 4.320 -0.000 0.000 0.249 72 K C -0.669 175.870 176.600 -0.101 0.000 0.942 72 K CA -0.889 55.361 56.287 -0.061 0.000 0.808 72 K CB 2.036 34.552 32.500 0.027 0.000 1.189 72 K HN 0.197 nan 8.250 nan 0.000 0.428 73 Q N 1.633 121.411 119.800 -0.037 0.000 2.263 73 Q HA 0.182 4.522 4.340 -0.000 0.000 0.266 73 Q C -1.600 174.406 176.000 0.010 0.000 1.002 73 Q CA -0.077 55.707 55.803 -0.032 0.000 0.790 73 Q CB 1.008 29.727 28.738 -0.032 0.000 1.272 73 Q HN 0.587 nan 8.270 nan 0.000 0.435 74 D N 3.623 124.040 120.400 0.029 0.000 2.837 74 D HA -0.204 4.436 4.640 -0.000 0.000 0.230 74 D C 0.723 177.060 176.300 0.062 0.000 1.152 74 D CA 2.095 56.123 54.000 0.047 0.000 0.736 74 D CB -1.226 39.590 40.800 0.027 0.000 1.084 74 D HN 1.077 nan 8.370 nan 0.000 0.429 75 G N -0.906 107.953 108.800 0.098 0.000 2.234 75 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 75 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 75 G C 0.293 175.239 174.900 0.076 0.000 0.987 75 G CA 0.440 45.603 45.100 0.105 0.000 0.625 75 G HN 0.553 nan 8.290 nan 0.000 0.532 76 R N 0.654 121.185 120.500 0.052 0.000 2.407 76 R HA 0.719 5.059 4.340 -0.000 0.000 0.303 76 R C 0.409 176.727 176.300 0.031 0.000 0.981 76 R CA -0.056 56.066 56.100 0.037 0.000 0.905 76 R CB 1.487 31.801 30.300 0.025 0.000 1.099 76 R HN 0.506 nan 8.270 nan 0.000 0.459 77 A N 3.039 125.877 122.820 0.030 0.000 2.407 77 A HA 0.428 4.747 4.320 -0.000 0.000 0.248 77 A C 0.036 177.626 177.584 0.010 0.000 1.082 77 A CA -0.030 52.020 52.037 0.022 0.000 0.785 77 A CB 0.410 19.427 19.000 0.027 0.000 1.020 77 A HN 0.776 nan 8.150 nan 0.000 0.489 78 R N -0.762 119.738 120.500 0.001 0.000 2.810 78 R HA 0.640 4.980 4.340 -0.000 0.000 0.266 78 R C 0.971 177.268 176.300 -0.005 0.000 1.061 78 R CA -0.153 55.946 56.100 -0.002 0.000 0.943 78 R CB 0.948 31.245 30.300 -0.006 0.000 1.237 78 R HN 0.964 nan 8.270 nan 0.000 0.459 79 R N -0.683 119.816 120.500 -0.002 0.000 1.206 79 R HA -0.230 4.110 4.340 -0.000 0.000 0.020 79 R C -0.200 176.094 176.300 -0.008 0.000 0.960 79 R CA 2.054 58.152 56.100 -0.003 0.000 1.963 79 R CB -1.918 28.380 30.300 -0.005 0.000 0.163 79 R HN 0.461 nan 8.270 nan 0.000 0.724 80 V N -0.029 119.879 119.914 -0.010 0.000 2.681 80 V HA -0.009 4.111 4.120 -0.000 0.000 0.306 80 V C -1.451 174.633 176.094 -0.017 0.000 1.077 80 V CA 0.097 62.389 62.300 -0.014 0.000 1.224 80 V CB 0.442 32.261 31.823 -0.006 0.000 0.879 80 V HN 0.358 nan 8.190 nan 0.000 0.494 81 P HA -0.226 nan 4.420 nan 0.000 0.217 81 P C 1.760 179.050 177.300 -0.017 0.000 1.148 81 P CA 1.970 65.051 63.100 -0.032 0.000 0.834 81 P CB -0.013 31.654 31.700 -0.055 0.000 0.783 82 Q N -0.810 118.983 119.800 -0.011 0.000 2.378 82 Q HA 0.040 4.380 4.340 -0.000 0.000 0.205 82 Q C 0.717 176.719 176.000 0.002 0.000 0.954 82 Q CA 0.720 56.521 55.803 -0.003 0.000 0.901 82 Q CB -0.571 28.167 28.738 0.000 0.000 0.981 82 Q HN 0.072 nan 8.270 nan 0.000 0.483 83 A N 1.465 124.286 122.820 0.002 0.000 2.327 83 A HA 0.490 4.810 4.320 -0.000 0.000 0.283 83 A C -0.091 177.496 177.584 0.005 0.000 1.127 83 A CA -0.625 51.416 52.037 0.006 0.000 0.810 83 A CB 0.996 20.001 19.000 0.008 0.000 1.066 83 A HN 0.108 nan 8.150 nan 0.000 0.492 84 V N 3.849 123.767 119.914 0.008 0.000 2.655 84 V HA 0.134 4.254 4.120 -0.000 0.000 0.300 84 V C 0.617 176.716 176.094 0.008 0.000 1.044 84 V CA 0.288 62.593 62.300 0.008 0.000 1.095 84 V CB 0.441 32.270 31.823 0.009 0.000 0.952 84 V HN 1.018 nan 8.190 nan 0.000 0.485 85 K N 1.111 121.516 120.400 0.007 0.000 3.467 85 K HA -0.138 4.182 4.320 -0.000 0.000 0.309 85 K C 0.491 177.095 176.600 0.007 0.000 1.350 85 K CA 1.016 57.308 56.287 0.008 0.000 0.934 85 K CB -1.790 30.715 32.500 0.009 0.000 1.312 85 K HN 1.033 nan 8.250 nan 0.000 0.461 86 G N 1.046 109.848 108.800 0.003 0.000 2.547 86 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 86 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 86 G C 0.206 175.104 174.900 -0.004 0.000 1.211 86 G CA -0.455 44.644 45.100 -0.001 0.000 0.950 86 G HN 0.316 nan 8.290 nan 0.000 0.504 87 R N -1.178 119.316 120.500 -0.011 0.000 2.738 87 R HA 0.400 4.740 4.340 -0.000 0.000 0.268 87 R C 0.039 176.319 176.300 -0.032 0.000 1.062 87 R CA -0.212 55.876 56.100 -0.020 0.000 1.158 87 R CB 0.526 30.808 30.300 -0.030 0.000 1.046 87 R HN 0.297 nan 8.270 nan 0.000 0.493 88 S N 1.082 116.761 115.700 -0.034 0.000 2.416 88 S HA 0.292 4.762 4.470 -0.000 0.000 0.287 88 S C 1.284 175.837 174.600 -0.079 0.000 1.139 88 S CA -0.037 58.141 58.200 -0.037 0.000 1.058 88 S CB 0.890 64.082 63.200 -0.014 0.000 0.967 88 S HN 0.735 nan 8.310 nan 0.000 0.495 89 A N 4.926 127.675 122.820 -0.119 0.000 1.870 89 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 89 A C 0.858 178.189 177.584 -0.422 0.000 1.224 89 A CA 1.554 53.427 52.037 -0.274 0.000 0.650 89 A CB -0.630 18.201 19.000 -0.281 0.000 0.836 89 A HN 0.921 nan 8.150 nan 0.000 0.454 90 H N -0.597 118.461 119.070 -0.019 0.000 2.675 90 H HA 0.390 4.946 4.556 -0.000 0.000 0.258 90 H C -2.500 172.812 175.328 -0.027 0.000 1.271 90 H CA -1.780 54.252 56.048 -0.026 0.000 1.462 90 H CB 0.380 30.130 29.762 -0.021 0.000 1.467 90 H HN 0.491 nan 8.280 nan 0.000 0.501 91 P HA 0.378 nan 4.420 nan 0.000 0.284 91 P C -2.724 174.561 177.300 -0.025 0.000 1.292 91 P CA -1.800 61.307 63.100 0.011 0.000 0.800 91 P CB 0.853 32.545 31.700 -0.014 0.000 1.188 92 P HA 0.346 nan 4.420 nan 0.000 0.275 92 P C -0.639 176.530 177.300 -0.218 0.000 1.228 92 P CA -0.003 62.971 63.100 -0.210 0.000 0.786 92 P CB 0.484 31.997 31.700 -0.312 0.000 0.927 93 K N 0.553 120.798 120.400 -0.258 0.000 2.375 93 K HA 0.367 4.687 4.320 -0.000 0.000 0.249 93 K C 0.769 177.256 176.600 -0.187 0.000 0.942 93 K CA -0.581 55.600 56.287 -0.177 0.000 0.806 93 K CB 1.417 33.849 32.500 -0.114 0.000 1.227 93 K HN 0.184 nan 8.250 nan 0.000 0.430 94 T N 1.266 115.749 114.554 -0.118 0.000 2.904 94 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 94 T C 0.883 175.546 174.700 -0.062 0.000 1.059 94 T CA 1.358 63.411 62.100 -0.079 0.000 1.137 94 T CB -0.009 68.835 68.868 -0.041 0.000 0.879 94 T HN 0.533 nan 8.240 nan 0.000 0.467 95 E N 1.232 121.395 120.200 -0.061 0.000 2.338 95 E HA 0.031 4.381 4.350 -0.000 0.000 0.197 95 E C 0.942 177.514 176.600 -0.047 0.000 1.007 95 E CA 0.499 56.871 56.400 -0.046 0.000 0.849 95 E CB -0.047 29.627 29.700 -0.044 0.000 0.774 95 E HN 0.372 nan 8.360 nan 0.000 0.506 96 K N 1.764 122.124 120.400 -0.066 0.000 2.401 96 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 96 K C -0.524 176.052 176.600 -0.040 0.000 1.018 96 K CA -0.176 56.074 56.287 -0.061 0.000 0.981 96 K CB 0.489 32.934 32.500 -0.092 0.000 0.933 96 K HN -0.143 nan 8.250 nan 0.000 0.477 97 D N 3.916 124.300 120.400 -0.027 0.000 2.365 97 D HA 0.091 4.731 4.640 -0.000 0.000 0.237 97 D C -0.009 176.287 176.300 -0.006 0.000 1.190 97 D CA -0.028 53.965 54.000 -0.013 0.000 0.867 97 D CB 0.597 41.390 40.800 -0.011 0.000 1.050 97 D HN 0.480 nan 8.370 nan 0.000 0.491 98 R N 1.556 122.059 120.500 0.005 0.000 2.427 98 R HA 0.117 4.456 4.340 -0.000 0.000 0.262 98 R C 0.596 176.908 176.300 0.020 0.000 0.943 98 R CA -0.291 55.821 56.100 0.019 0.000 1.081 98 R CB 0.340 30.666 30.300 0.042 0.000 1.166 98 R HN 0.331 nan 8.270 nan 0.000 0.534 99 S N 0.226 115.934 115.700 0.012 0.000 2.578 99 S HA 0.501 4.971 4.470 -0.000 0.000 0.283 99 S C -0.143 174.462 174.600 0.008 0.000 1.195 99 S CA -0.763 57.444 58.200 0.011 0.000 1.050 99 S CB 1.331 64.536 63.200 0.009 0.000 1.012 99 S HN 0.088 nan 8.310 nan 0.000 0.511 100 L N 2.237 123.465 121.223 0.008 0.000 2.349 100 L HA 0.501 4.841 4.340 -0.000 0.000 0.278 100 L C -0.726 176.146 176.870 0.004 0.000 0.996 100 L CA -0.774 54.069 54.840 0.005 0.000 0.825 100 L CB 1.618 43.680 42.059 0.006 0.000 1.243 100 L HN 0.688 nan 8.230 nan 0.000 0.412 101 D N 2.616 123.018 120.400 0.002 0.000 2.329 101 D HA 0.604 5.244 4.640 -0.000 0.000 0.246 101 D C -0.884 175.417 176.300 0.001 0.000 1.111 101 D CA 0.050 54.050 54.000 0.002 0.000 0.941 101 D CB 1.570 42.371 40.800 0.001 0.000 1.169 101 D HN 0.078 nan 8.370 nan 0.000 0.441 102 L N 1.717 122.940 121.223 0.001 0.000 2.526 102 L HA 0.341 4.681 4.340 -0.000 0.000 0.263 102 L C -1.539 175.331 176.870 -0.000 0.000 0.943 102 L CA -0.652 54.188 54.840 0.000 0.000 0.859 102 L CB 1.838 43.898 42.059 0.000 0.000 1.313 102 L HN 0.241 nan 8.230 nan 0.000 0.406 103 N N 2.939 121.638 118.700 -0.001 0.000 2.492 103 N HA 0.095 4.835 4.740 -0.000 0.000 0.262 103 N C 0.545 176.054 175.510 -0.002 0.000 1.202 103 N CA -0.002 53.047 53.050 -0.001 0.000 0.926 103 N CB 0.666 39.153 38.487 -0.002 0.000 1.078 103 N HN 0.563 nan 8.380 nan 0.000 0.454 104 D N 1.884 122.284 120.400 -0.001 0.000 2.149 104 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 104 D C 1.024 177.322 176.300 -0.003 0.000 0.990 104 D CA 1.361 55.360 54.000 -0.001 0.000 0.839 104 D CB 0.239 41.039 40.800 -0.000 0.000 0.948 104 D HN 0.517 nan 8.370 nan 0.000 0.460 105 K N 0.507 120.906 120.400 -0.003 0.000 2.103 105 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 105 K C 2.074 178.670 176.600 -0.006 0.000 1.052 105 K CA 0.590 56.874 56.287 -0.004 0.000 0.945 105 K CB 0.049 32.547 32.500 -0.003 0.000 0.722 105 K HN 0.117 nan 8.250 nan 0.000 0.443 106 E N 0.836 121.033 120.200 -0.005 0.000 2.107 106 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 106 E C 2.141 178.736 176.600 -0.007 0.000 0.982 106 E CA 0.664 57.060 56.400 -0.006 0.000 0.809 106 E CB 0.228 29.926 29.700 -0.004 0.000 0.756 106 E HN 0.119 nan 8.360 nan 0.000 0.459 107 R N 0.198 120.694 120.500 -0.006 0.000 2.093 107 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 107 R C 2.169 178.463 176.300 -0.010 0.000 1.101 107 R CA 1.250 57.346 56.100 -0.007 0.000 0.979 107 R CB 0.072 30.370 30.300 -0.004 0.000 0.877 107 R HN 0.195 nan 8.270 nan 0.000 0.441 108 Q N 0.219 120.013 119.800 -0.009 0.000 2.119 108 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 108 Q C 2.003 177.992 176.000 -0.019 0.000 0.972 108 Q CA 1.135 56.930 55.803 -0.012 0.000 0.847 108 Q CB -0.039 28.694 28.738 -0.008 0.000 0.903 108 Q HN 0.193 nan 8.270 nan 0.000 0.433 109 L N 0.302 121.514 121.223 -0.017 0.000 2.141 109 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 109 L C 1.968 178.822 176.870 -0.027 0.000 1.094 109 L CA 1.832 56.659 54.840 -0.022 0.000 0.763 109 L CB -0.609 41.440 42.059 -0.016 0.000 0.908 109 L HN 0.108 nan 8.230 nan 0.000 0.437 110 A N -1.488 121.319 122.820 -0.023 0.000 1.968 110 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 110 A C 2.192 179.757 177.584 -0.032 0.000 1.169 110 A CA 1.465 53.488 52.037 -0.023 0.000 0.638 110 A CB -0.763 18.228 19.000 -0.016 0.000 0.812 110 A HN 0.270 nan 8.150 nan 0.000 0.446 111 V N 0.046 119.941 119.914 -0.032 0.000 2.358 111 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 111 V C 2.588 178.642 176.094 -0.067 0.000 1.047 111 V CA 2.152 64.429 62.300 -0.038 0.000 1.035 111 V CB -0.801 31.007 31.823 -0.025 0.000 0.658 111 V HN 0.517 nan 8.190 nan 0.000 0.452 112 R N -0.099 120.357 120.500 -0.072 0.000 2.092 112 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 112 R C 2.635 178.856 176.300 -0.132 0.000 1.119 112 R CA 1.554 57.587 56.100 -0.110 0.000 0.970 112 R CB -0.493 29.761 30.300 -0.078 0.000 0.864 112 R HN 0.455 nan 8.270 nan 0.000 0.440 113 S N 0.133 115.781 115.700 -0.087 0.000 2.406 113 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 113 S C 1.940 176.493 174.600 -0.078 0.000 1.020 113 S CA 0.931 59.087 58.200 -0.073 0.000 0.965 113 S CB 0.013 63.187 63.200 -0.043 0.000 0.798 113 S HN 0.425 nan 8.310 nan 0.000 0.488 114 A N 0.820 123.596 122.820 -0.073 0.000 1.968 114 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 114 A C 1.987 179.517 177.584 -0.089 0.000 1.169 114 A CA 0.956 52.958 52.037 -0.058 0.000 0.638 114 A CB -0.581 18.395 19.000 -0.039 0.000 0.812 114 A HN 0.520 nan 8.150 nan 0.000 0.446 115 L N -0.616 120.509 121.223 -0.164 0.000 2.217 115 L HA 0.074 4.414 4.340 -0.000 0.000 0.211 115 L C 2.538 179.095 176.870 -0.523 0.000 1.107 115 L CA 1.700 56.352 54.840 -0.313 0.000 0.783 115 L CB -0.492 41.321 42.059 -0.409 0.000 0.919 115 L HN 0.330 nan 8.230 nan 0.000 0.442 116 A N -1.074 121.540 122.820 -0.344 0.000 2.021 116 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 116 A C 2.291 179.851 177.584 -0.041 0.000 1.163 116 A CA 0.938 52.848 52.037 -0.212 0.000 0.676 116 A CB -0.703 18.220 19.000 -0.128 0.000 0.818 116 A HN 0.404 nan 8.150 nan 0.000 0.453 117 A N -0.613 122.183 122.820 -0.039 0.000 2.209 117 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 117 A C 1.995 179.599 177.584 0.034 0.000 1.158 117 A CA 1.737 53.779 52.037 0.007 0.000 0.742 117 A CB -0.825 18.175 19.000 -0.001 0.000 0.790 117 A HN 0.405 nan 8.150 nan 0.000 0.472 118 T N -0.193 114.396 114.554 0.059 0.000 2.942 118 T HA 0.129 4.479 4.350 -0.000 0.000 0.265 118 T C 2.173 176.971 174.700 0.164 0.000 1.062 118 T CA 1.007 63.181 62.100 0.122 0.000 1.139 118 T CB -0.183 68.844 68.868 0.265 0.000 0.883 118 T HN 0.538 nan 8.240 nan 0.000 0.468 119 A N 1.614 124.577 122.820 0.238 0.000 1.898 119 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 119 A C 1.348 178.991 177.584 0.097 0.000 1.181 119 A CA 0.691 52.844 52.037 0.194 0.000 0.620 119 A CB -0.408 18.753 19.000 0.269 0.000 0.819 119 A HN 0.396 nan 8.150 nan 0.000 0.442 120 D N 0.269 120.721 120.400 0.087 0.000 2.358 120 D HA 0.362 5.002 4.640 -0.000 0.000 0.258 120 D C 1.169 177.519 176.300 0.084 0.000 1.223 120 D CA 0.563 54.606 54.000 0.072 0.000 0.886 120 D CB 1.248 42.085 40.800 0.061 0.000 1.120 120 D HN 0.188 nan 8.370 nan 0.000 0.482 121 A N 4.424 127.306 122.820 0.103 0.000 2.015 121 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 121 A C 1.657 179.365 177.584 0.206 0.000 1.163 121 A CA 0.977 53.118 52.037 0.174 0.000 0.646 121 A CB 0.111 19.213 19.000 0.169 0.000 0.806 121 A HN 0.594 nan 8.150 nan 0.000 0.448 122 D N -0.103 120.373 120.400 0.128 0.000 2.183 122 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 122 D C 1.937 178.307 176.300 0.116 0.000 0.962 122 D CA 0.668 54.734 54.000 0.110 0.000 0.849 122 D CB -0.142 40.698 40.800 0.067 0.000 0.978 122 D HN 0.417 nan 8.370 nan 0.000 0.488 123 L N 0.870 122.152 121.223 0.098 0.000 2.083 123 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 123 L C 2.530 179.468 176.870 0.113 0.000 1.083 123 L CA 0.583 55.474 54.840 0.085 0.000 0.752 123 L CB -0.193 41.903 42.059 0.061 0.000 0.899 123 L HN -0.083 nan 8.230 nan 0.000 0.433 124 V N -0.157 119.830 119.914 0.123 0.000 2.490 124 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 124 V C 2.612 178.884 176.094 0.297 0.000 1.061 124 V CA 1.735 64.102 62.300 0.112 0.000 1.064 124 V CB -0.770 30.994 31.823 -0.098 0.000 0.670 124 V HN 0.483 nan 8.190 nan 0.000 0.461 125 A N -0.433 122.606 122.820 0.364 0.000 1.970 125 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 125 A C 1.926 179.625 177.584 0.192 0.000 1.170 125 A CA 1.446 53.699 52.037 0.359 0.000 0.645 125 A CB -0.374 18.755 19.000 0.215 0.000 0.816 125 A HN 0.505 nan 8.150 nan 0.000 0.447 126 D N -0.652 119.834 120.400 0.143 0.000 2.234 126 D HA -0.067 4.572 4.640 -0.000 0.000 0.205 126 D C 1.981 178.326 176.300 0.075 0.000 0.962 126 D CA 0.631 54.684 54.000 0.087 0.000 0.855 126 D CB -0.267 40.574 40.800 0.067 0.000 0.951 126 D HN 0.404 nan 8.370 nan 0.000 0.500 127 R N -0.349 120.215 120.500 0.106 0.000 2.189 127 R HA -0.037 4.302 4.340 -0.000 0.000 0.223 127 R C 1.158 177.450 176.300 -0.013 0.000 1.092 127 R CA 1.275 57.418 56.100 0.073 0.000 0.989 127 R CB 0.235 30.623 30.300 0.147 0.000 0.876 127 R HN 0.310 nan 8.270 nan 0.000 0.457 128 G N -1.122 107.685 108.800 0.010 0.000 2.624 128 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.190 128 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.190 128 G C -0.565 174.296 174.900 -0.065 0.000 1.008 128 G CA -0.260 44.796 45.100 -0.073 0.000 0.731 128 G HN 0.450 nan 8.290 nan 0.000 0.478 129 H N 2.086 121.210 119.070 0.089 0.000 3.034 129 H HA 0.423 4.979 4.556 -0.000 0.000 0.324 129 H C -0.082 175.421 175.328 0.291 0.000 1.015 129 H CA 0.605 56.725 56.048 0.120 0.000 1.429 129 H CB 0.668 30.426 29.762 -0.007 0.000 1.429 129 H HN 0.072 nan 8.280 nan 0.000 0.585 130 E N 4.577 124.972 120.200 0.325 0.000 2.081 130 E HA 0.245 4.595 4.350 -0.000 0.000 0.281 130 E C -0.652 176.165 176.600 0.362 0.000 0.986 130 E CA -0.364 56.192 56.400 0.260 0.000 0.796 130 E CB 0.521 30.285 29.700 0.107 0.000 1.085 130 E HN 0.555 nan 8.360 nan 0.000 0.398 131 F N -1.125 118.841 119.950 0.026 0.000 2.713 131 F HA 0.520 5.047 4.527 -0.000 0.000 0.311 131 F C -1.087 174.716 175.800 0.006 0.000 1.141 131 F CA -1.299 56.708 58.000 0.010 0.000 0.939 131 F CB 1.496 40.494 39.000 -0.003 0.000 1.325 131 F HN -0.073 nan 8.300 nan 0.000 0.453 132 D N 1.535 121.906 120.400 -0.047 0.000 2.434 132 D HA 0.479 5.119 4.640 -0.000 0.000 0.275 132 D C -0.783 175.495 176.300 -0.036 0.000 1.172 132 D CA -0.177 53.742 54.000 -0.135 0.000 0.916 132 D CB 0.916 41.683 40.800 -0.055 0.000 1.041 132 D HN 0.484 nan 8.370 nan 0.000 0.501 133 R N 0.437 120.906 120.500 -0.051 0.000 2.781 133 R HA 0.398 4.738 4.340 -0.000 0.000 0.269 133 R C -0.306 176.038 176.300 0.074 0.000 1.025 133 R CA -0.644 55.515 56.100 0.099 0.000 0.914 133 R CB 1.828 32.288 30.300 0.266 0.000 1.236 133 R HN 0.052 nan 8.270 nan 0.000 0.465 134 D N 0.237 120.694 120.400 0.094 0.000 2.626 134 D HA 0.037 4.677 4.640 -0.000 0.000 0.274 134 D C -0.489 175.873 176.300 0.103 0.000 1.045 134 D CA 0.592 54.638 54.000 0.076 0.000 0.925 134 D CB 0.666 41.493 40.800 0.045 0.000 1.260 134 D HN 0.396 nan 8.370 nan 0.000 0.490 135 E N 1.010 121.272 120.200 0.104 0.000 2.283 135 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 135 E C -0.758 175.895 176.600 0.089 0.000 1.027 135 E CA -0.228 56.223 56.400 0.085 0.000 0.843 135 E CB 2.705 32.462 29.700 0.096 0.000 1.062 135 E HN -0.224 nan 8.360 nan 0.000 0.401 136 V N 4.309 124.252 119.914 0.048 0.000 2.924 136 V HA 0.311 4.431 4.120 -0.000 0.000 0.300 136 V C -2.422 173.664 176.094 -0.013 0.000 1.227 136 V CA -1.775 60.531 62.300 0.010 0.000 0.954 136 V CB 2.559 34.383 31.823 0.002 0.000 1.055 136 V HN 0.629 nan 8.190 nan 0.000 0.429 137 P HA 0.207 nan 4.420 nan 0.000 0.272 137 P C -0.493 176.809 177.300 0.004 0.000 1.223 137 P CA 0.023 63.135 63.100 0.022 0.000 0.784 137 P CB 1.077 32.888 31.700 0.186 0.000 0.923 138 V N 2.900 122.804 119.914 -0.016 0.000 2.446 138 V HA 0.028 4.148 4.120 -0.000 0.000 0.276 138 V C 0.682 176.798 176.094 0.035 0.000 1.030 138 V CA -0.043 62.243 62.300 -0.024 0.000 1.033 138 V CB 0.647 32.385 31.823 -0.142 0.000 0.993 138 V HN 0.239 nan 8.190 nan 0.000 0.477 139 V N 6.564 126.541 119.914 0.105 0.000 2.350 139 V HA 0.414 4.534 4.120 -0.000 0.000 0.276 139 V C 0.005 176.184 176.094 0.141 0.000 1.028 139 V CA -0.375 61.980 62.300 0.092 0.000 0.860 139 V CB 1.576 33.409 31.823 0.016 0.000 0.990 139 V HN 0.612 nan 8.190 nan 0.000 0.453 140 V N 4.276 124.226 119.914 0.061 0.000 2.555 140 V HA 0.465 4.585 4.120 -0.000 0.000 0.302 140 V C 0.455 176.599 176.094 0.084 0.000 1.038 140 V CA -0.610 61.728 62.300 0.064 0.000 0.887 140 V CB 2.491 34.259 31.823 -0.093 0.000 0.991 140 V HN 1.000 nan 8.190 nan 0.000 0.434 141 S N 2.268 118.034 115.700 0.110 0.000 2.566 141 S HA 0.013 4.483 4.470 -0.000 0.000 0.280 141 S C 0.788 175.480 174.600 0.153 0.000 1.343 141 S CA -0.233 58.031 58.200 0.107 0.000 1.036 141 S CB 0.365 63.618 63.200 0.088 0.000 0.866 141 S HN 0.744 nan 8.310 nan 0.000 0.526 142 D N 0.988 121.464 120.400 0.127 0.000 2.357 142 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 142 D C 0.495 176.879 176.300 0.141 0.000 0.973 142 D CA 1.055 55.138 54.000 0.138 0.000 0.912 142 D CB -0.333 40.523 40.800 0.093 0.000 0.900 142 D HN 0.620 nan 8.370 nan 0.000 0.501 143 D N -0.550 119.931 120.400 0.136 0.000 2.378 143 D HA -0.077 4.563 4.640 -0.000 0.000 0.227 143 D C 1.391 177.771 176.300 0.133 0.000 1.012 143 D CA -0.009 54.056 54.000 0.108 0.000 0.905 143 D CB -0.281 40.575 40.800 0.092 0.000 0.895 143 D HN 0.226 nan 8.370 nan 0.000 0.532 144 F N 1.534 121.513 119.950 0.048 0.000 2.187 144 F HA -0.015 4.512 4.527 -0.000 0.000 0.295 144 F C 1.924 177.744 175.800 0.033 0.000 1.091 144 F CA 1.000 59.031 58.000 0.052 0.000 1.308 144 F CB 0.163 39.213 39.000 0.084 0.000 1.030 144 F HN -0.136 nan 8.300 nan 0.000 0.487 145 E N -0.186 120.009 120.200 -0.008 0.000 2.333 145 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 145 E C 0.997 177.513 176.600 -0.139 0.000 1.007 145 E CA 1.128 57.475 56.400 -0.087 0.000 0.845 145 E CB -0.241 29.479 29.700 0.032 0.000 0.766 145 E HN 0.542 nan 8.360 nan 0.000 0.507 146 D N 0.142 120.474 120.400 -0.114 0.000 2.339 146 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 146 D C 0.448 176.670 176.300 -0.130 0.000 1.050 146 D CA 0.087 54.030 54.000 -0.095 0.000 0.856 146 D CB 0.423 41.197 40.800 -0.042 0.000 0.922 146 D HN 0.117 nan 8.370 nan 0.000 0.518 147 L N 1.038 122.130 121.223 -0.218 0.000 2.410 147 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 147 L C 1.480 178.229 176.870 -0.202 0.000 1.152 147 L CA -0.335 54.377 54.840 -0.214 0.000 0.855 147 L CB 1.751 43.625 42.059 -0.309 0.000 1.129 147 L HN -0.212 nan 8.230 nan 0.000 0.463 148 V N 1.118 120.951 119.914 -0.136 0.000 3.048 148 V HA 0.088 4.208 4.120 -0.000 0.000 0.241 148 V C 0.801 176.831 176.094 -0.107 0.000 1.129 148 V CA 0.569 62.800 62.300 -0.115 0.000 1.128 148 V CB -0.007 31.769 31.823 -0.079 0.000 0.849 148 V HN 0.589 nan 8.190 nan 0.000 0.475 149 K N 0.823 121.168 120.400 -0.093 0.000 2.174 149 K HA 0.349 4.669 4.320 -0.000 0.000 0.275 149 K C 1.050 177.598 176.600 -0.086 0.000 1.015 149 K CA -0.019 56.222 56.287 -0.076 0.000 0.933 149 K CB 1.405 33.873 32.500 -0.053 0.000 1.025 149 K HN 0.090 nan 8.250 nan 0.000 0.463 150 T N 1.525 116.035 114.554 -0.074 0.000 2.857 150 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 150 T C 1.532 176.209 174.700 -0.039 0.000 1.048 150 T CA 1.022 63.080 62.100 -0.070 0.000 1.139 150 T CB 0.137 68.971 68.868 -0.057 0.000 0.874 150 T HN 0.402 nan 8.240 nan 0.000 0.455 151 Q N 0.886 120.667 119.800 -0.031 0.000 2.291 151 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 151 Q C 2.000 177.987 176.000 -0.021 0.000 0.976 151 Q CA 1.008 56.798 55.803 -0.022 0.000 0.875 151 Q CB -0.119 28.606 28.738 -0.022 0.000 0.927 151 Q HN 0.660 nan 8.270 nan 0.000 0.450 152 E N -0.263 119.924 120.200 -0.022 0.000 2.158 152 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 152 E C 1.974 178.588 176.600 0.023 0.000 0.982 152 E CA 0.561 56.956 56.400 -0.008 0.000 0.823 152 E CB 0.356 30.044 29.700 -0.021 0.000 0.766 152 E HN 0.090 nan 8.360 nan 0.000 0.468 153 V N 0.704 120.633 119.914 0.026 0.000 2.667 153 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 153 V C 2.202 178.367 176.094 0.119 0.000 1.065 153 V CA 0.842 63.210 62.300 0.112 0.000 1.083 153 V CB -0.105 31.756 31.823 0.063 0.000 0.692 153 V HN 0.109 nan 8.190 nan 0.000 0.468 154 V N -0.060 119.882 119.914 0.046 0.000 2.307 154 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 154 V C 2.588 178.631 176.094 -0.085 0.000 1.045 154 V CA 2.368 64.658 62.300 -0.016 0.000 1.024 154 V CB -0.648 31.134 31.823 -0.068 0.000 0.651 154 V HN 0.554 nan 8.190 nan 0.000 0.449 155 S N 0.115 115.785 115.700 -0.050 0.000 2.370 155 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 155 S C 1.883 176.480 174.600 -0.004 0.000 1.033 155 S CA 1.827 60.001 58.200 -0.043 0.000 1.011 155 S CB -0.431 62.757 63.200 -0.020 0.000 0.852 155 S HN 0.458 nan 8.310 nan 0.000 0.457 156 L N 1.649 122.899 121.223 0.045 0.000 2.093 156 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 156 L C 1.785 178.683 176.870 0.048 0.000 1.085 156 L CA 1.640 56.522 54.840 0.071 0.000 0.755 156 L CB -0.565 41.584 42.059 0.150 0.000 0.904 156 L HN 0.275 nan 8.230 nan 0.000 0.435 157 L N -0.951 120.320 121.223 0.080 0.000 2.313 157 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 157 L C 2.301 179.214 176.870 0.071 0.000 1.119 157 L CA 0.713 55.610 54.840 0.094 0.000 0.809 157 L CB -0.439 41.748 42.059 0.214 0.000 0.933 157 L HN 0.340 nan 8.230 nan 0.000 0.449 158 E N 0.227 120.429 120.200 0.003 0.000 2.170 158 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 158 E C 2.265 178.863 176.600 -0.003 0.000 0.981 158 E CA 0.820 57.211 56.400 -0.014 0.000 0.830 158 E CB 0.019 29.654 29.700 -0.108 0.000 0.775 158 E HN 0.457 nan 8.360 nan 0.000 0.470 159 A N 0.684 123.496 122.820 -0.013 0.000 2.067 159 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 159 A C 1.901 179.452 177.584 -0.055 0.000 1.156 159 A CA 0.633 52.660 52.037 -0.017 0.000 0.683 159 A CB -0.128 18.870 19.000 -0.003 0.000 0.808 159 A HN 0.127 nan 8.150 nan 0.000 0.455 160 L N -0.636 120.537 121.223 -0.082 0.000 2.592 160 L HA 0.073 4.413 4.340 -0.000 0.000 0.227 160 L C -0.273 176.549 176.870 -0.079 0.000 1.127 160 L CA 0.008 54.745 54.840 -0.172 0.000 0.884 160 L CB -0.113 41.808 42.059 -0.231 0.000 1.065 160 L HN 0.298 nan 8.230 nan 0.000 0.457 161 D N -0.449 119.947 120.400 -0.008 0.000 2.772 161 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 161 D C 0.714 177.070 176.300 0.092 0.000 1.143 161 D CA 0.690 54.714 54.000 0.040 0.000 0.700 161 D CB -1.201 39.612 40.800 0.022 0.000 1.076 161 D HN 0.171 nan 8.370 nan 0.000 0.430 162 V N -0.430 119.542 119.914 0.096 0.000 3.346 162 V HA 0.004 4.123 4.120 -0.000 0.000 0.309 162 V C 1.546 177.721 176.094 0.134 0.000 1.457 162 V CA 0.289 62.658 62.300 0.115 0.000 1.069 162 V CB 0.435 32.266 31.823 0.014 0.000 0.944 162 V HN 0.286 nan 8.190 nan 0.000 0.449 163 H N 0.914 120.019 119.070 0.058 0.000 2.502 163 H HA 0.155 4.711 4.556 -0.000 0.000 0.283 163 H C 2.044 177.415 175.328 0.072 0.000 1.015 163 H CA 1.477 57.564 56.048 0.066 0.000 1.298 163 H CB 0.277 30.072 29.762 0.055 0.000 1.411 163 H HN 0.418 nan 8.280 nan 0.000 0.556 164 A N 0.058 122.903 122.820 0.041 0.000 2.186 164 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 164 A C 1.970 179.541 177.584 -0.022 0.000 1.159 164 A CA 1.789 53.824 52.037 -0.003 0.000 0.680 164 A CB -0.426 18.609 19.000 0.058 0.000 0.787 164 A HN 0.577 nan 8.150 nan 0.000 0.467 165 D N -0.340 120.062 120.400 0.003 0.000 2.194 165 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 165 D C 1.605 177.888 176.300 -0.029 0.000 0.964 165 D CA 0.812 54.834 54.000 0.036 0.000 0.846 165 D CB -0.147 40.711 40.800 0.097 0.000 0.962 165 D HN 0.494 nan 8.370 nan 0.000 0.490 166 I N 0.277 120.770 120.570 -0.128 0.000 2.617 166 I HA -0.114 4.056 4.170 -0.000 0.000 0.256 166 I C 1.320 177.341 176.117 -0.159 0.000 1.167 166 I CA 0.599 61.813 61.300 -0.142 0.000 1.469 166 I CB -0.034 37.846 38.000 -0.199 0.000 1.098 166 I HN -0.096 nan 8.210 nan 0.000 0.436 167 D N 0.684 120.957 120.400 -0.212 0.000 2.269 167 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 167 D C 2.158 178.426 176.300 -0.054 0.000 0.963 167 D CA 0.728 54.658 54.000 -0.116 0.000 0.864 167 D CB -0.126 40.619 40.800 -0.093 0.000 0.936 167 D HN 0.286 nan 8.370 nan 0.000 0.505 168 R N 0.684 121.156 120.500 -0.047 0.000 2.075 168 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 168 R C 1.587 177.871 176.300 -0.027 0.000 1.114 168 R CA 0.974 57.058 56.100 -0.027 0.000 0.972 168 R CB 0.063 30.351 30.300 -0.019 0.000 0.869 168 R HN 0.003 nan 8.270 nan 0.000 0.437 169 A N 0.147 122.950 122.820 -0.028 0.000 2.302 169 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 169 A C 0.446 178.021 177.584 -0.015 0.000 1.243 169 A CA 0.321 52.348 52.037 -0.018 0.000 0.856 169 A CB -0.074 18.923 19.000 -0.005 0.000 0.893 169 A HN 0.349 nan 8.150 nan 0.000 0.491 170 D N 0.235 120.623 120.400 -0.020 0.000 2.561 170 D HA 0.171 4.811 4.640 -0.000 0.000 0.232 170 D C -0.275 176.018 176.300 -0.012 0.000 1.198 170 D CA 0.193 54.184 54.000 -0.017 0.000 0.826 170 D CB -0.014 40.776 40.800 -0.016 0.000 0.992 170 D HN 0.453 nan 8.370 nan 0.000 0.490 171 E N 0.180 120.375 120.200 -0.008 0.000 2.283 171 E HA 0.191 4.541 4.350 -0.000 0.000 0.258 171 E C -0.692 175.916 176.600 0.014 0.000 0.893 171 E CA -0.625 55.777 56.400 0.003 0.000 0.798 171 E CB 1.420 31.123 29.700 0.005 0.000 1.242 171 E HN 0.168 nan 8.360 nan 0.000 0.414 172 T N 0.514 115.081 114.554 0.022 0.000 2.869 172 T HA 0.275 4.625 4.350 -0.000 0.000 0.295 172 T C 0.044 174.813 174.700 0.116 0.000 0.987 172 T CA -0.780 61.358 62.100 0.064 0.000 1.109 172 T CB 1.456 70.348 68.868 0.040 0.000 0.932 172 T HN 0.232 nan 8.240 nan 0.000 0.518 173 K N 3.297 123.768 120.400 0.119 0.000 2.185 173 K HA 0.401 4.721 4.320 -0.000 0.000 0.269 173 K C -0.653 176.010 176.600 0.105 0.000 0.987 173 K CA -0.848 55.492 56.287 0.088 0.000 0.865 173 K CB 0.759 33.287 32.500 0.047 0.000 1.090 173 K HN 0.689 nan 8.250 nan 0.000 0.450 174 I N 5.497 126.095 120.570 0.047 0.000 2.281 174 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 174 I C 0.234 176.313 176.117 -0.063 0.000 1.085 174 I CA -0.530 60.729 61.300 -0.068 0.000 1.257 174 I CB 0.839 38.773 38.000 -0.110 0.000 1.430 174 I HN 0.549 nan 8.210 nan 0.000 0.489 175 K N 4.180 124.538 120.400 -0.069 0.000 2.494 175 K HA 0.190 4.510 4.320 -0.000 0.000 0.273 175 K C 0.310 176.877 176.600 -0.054 0.000 0.970 175 K CA -0.176 56.082 56.287 -0.049 0.000 0.963 175 K CB 0.518 32.992 32.500 -0.044 0.000 0.913 175 K HN 0.696 nan 8.250 nan 0.000 0.502 176 A N 1.846 124.644 122.820 -0.037 0.000 2.328 176 A HA 0.611 4.931 4.320 -0.000 0.000 0.284 176 A C 0.421 177.984 177.584 -0.035 0.000 1.160 176 A CA 0.433 52.450 52.037 -0.033 0.000 0.818 176 A CB 0.172 19.158 19.000 -0.023 0.000 1.087 176 A HN 0.818 nan 8.150 nan 0.000 0.504 177 G N 1.092 109.870 108.800 -0.037 0.000 2.603 177 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 177 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 177 G C 0.094 174.969 174.900 -0.042 0.000 1.286 177 G CA -0.109 44.970 45.100 -0.035 0.000 0.871 177 G HN 0.779 nan 8.290 nan 0.000 0.568 178 Q N -0.019 119.758 119.800 -0.037 0.000 2.591 178 Q HA 0.040 4.380 4.340 -0.000 0.000 0.219 178 Q C 2.438 178.412 176.000 -0.044 0.000 0.981 178 Q CA 0.973 56.753 55.803 -0.039 0.000 0.945 178 Q CB -0.193 28.526 28.738 -0.032 0.000 0.985 178 Q HN 0.939 nan 8.270 nan 0.000 0.542 179 G N 0.426 109.199 108.800 -0.046 0.000 2.448 179 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 179 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 179 G C 1.376 176.245 174.900 -0.052 0.000 1.127 179 G CA 0.884 45.956 45.100 -0.046 0.000 0.766 179 G HN 0.394 nan 8.290 nan 0.000 0.552 180 S N 1.267 116.928 115.700 -0.066 0.000 2.359 180 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 180 S C 2.669 177.232 174.600 -0.062 0.000 1.039 180 S CA 1.899 60.048 58.200 -0.085 0.000 1.042 180 S CB -0.557 62.585 63.200 -0.097 0.000 0.915 180 S HN 0.601 nan 8.310 nan 0.000 0.439 181 A N 0.882 123.673 122.820 -0.048 0.000 2.178 181 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 181 A C 2.130 179.697 177.584 -0.029 0.000 1.157 181 A CA 0.992 53.008 52.037 -0.035 0.000 0.689 181 A CB -0.391 18.590 19.000 -0.031 0.000 0.787 181 A HN 0.675 nan 8.150 nan 0.000 0.465 182 R N -1.850 118.630 120.500 -0.032 0.000 2.393 182 R HA 0.278 4.618 4.340 -0.000 0.000 0.244 182 R C 1.133 177.422 176.300 -0.019 0.000 0.920 182 R CA 0.520 56.603 56.100 -0.028 0.000 1.076 182 R CB 0.280 30.557 30.300 -0.038 0.000 1.119 182 R HN 0.598 nan 8.270 nan 0.000 0.524 183 G N 1.637 110.428 108.800 -0.015 0.000 2.179 183 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 183 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 183 G C 0.467 175.375 174.900 0.012 0.000 0.990 183 G CA -0.409 44.693 45.100 0.003 0.000 0.646 183 G HN 0.288 nan 8.290 nan 0.000 0.517 184 R N 0.427 120.922 120.500 -0.008 0.000 3.179 184 R HA 0.337 4.677 4.340 -0.000 0.000 0.317 184 R C 1.715 177.998 176.300 -0.028 0.000 1.331 184 R CA 0.129 56.228 56.100 -0.001 0.000 1.184 184 R CB 0.313 30.606 30.300 -0.011 0.000 1.408 184 R HN 0.360 nan 8.270 nan 0.000 0.598 185 K N 0.449 120.813 120.400 -0.061 0.000 2.026 185 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 185 K C -0.145 176.292 176.600 -0.272 0.000 1.048 185 K CA 1.458 57.607 56.287 -0.230 0.000 0.929 185 K CB 0.172 32.428 32.500 -0.407 0.000 0.713 185 K HN 0.098 nan 8.250 nan 0.000 0.439 186 Y N -0.407 119.888 120.300 -0.007 0.000 2.602 186 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 186 Y C -0.125 175.772 175.900 -0.006 0.000 1.114 186 Y CA -1.099 56.998 58.100 -0.006 0.000 1.182 186 Y CB 1.361 39.818 38.460 -0.004 0.000 1.305 186 Y HN 0.029 nan 8.280 nan 0.000 0.502 187 R N 0.133 120.746 120.500 0.188 0.000 2.716 187 R HA 0.784 5.124 4.340 -0.000 0.000 0.271 187 R C -1.836 174.507 176.300 0.072 0.000 1.028 187 R CA -1.211 54.945 56.100 0.094 0.000 0.883 187 R CB 2.018 32.350 30.300 0.054 0.000 1.250 187 R HN 0.826 nan 8.270 nan 0.000 0.465 188 R N 0.317 120.841 120.500 0.039 0.000 2.710 188 R HA 0.598 4.938 4.340 -0.000 0.000 0.270 188 R C -2.900 173.405 176.300 0.007 0.000 1.021 188 R CA -2.071 54.041 56.100 0.021 0.000 0.889 188 R CB 1.429 31.735 30.300 0.010 0.000 1.243 188 R HN 0.459 nan 8.270 nan 0.000 0.464 189 P HA 0.113 nan 4.420 nan 0.000 0.269 189 P C -0.902 176.389 177.300 -0.015 0.000 1.209 189 P CA -0.159 62.926 63.100 -0.024 0.000 0.776 189 P CB 0.786 32.460 31.700 -0.043 0.000 0.876 190 A N 1.953 124.761 122.820 -0.019 0.000 2.366 190 A HA 0.483 4.803 4.320 -0.000 0.000 0.272 190 A C 0.967 178.574 177.584 0.038 0.000 1.135 190 A CA 0.209 52.257 52.037 0.017 0.000 0.804 190 A CB -0.019 18.998 19.000 0.027 0.000 1.064 190 A HN 0.600 nan 8.150 nan 0.000 0.499 191 S N 3.046 118.797 115.700 0.085 0.000 4.089 191 S HA 0.532 5.002 4.470 -0.000 0.000 0.191 191 S C 0.264 174.938 174.600 0.123 0.000 0.964 191 S CA -0.304 57.982 58.200 0.143 0.000 1.612 191 S CB -0.548 62.707 63.200 0.091 0.000 0.736 191 S HN 0.560 nan 8.310 nan 0.000 0.773 192 I N 2.493 123.074 120.570 0.018 0.000 2.365 192 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 192 I C -0.748 175.245 176.117 -0.206 0.000 1.004 192 I CA -0.622 60.555 61.300 -0.205 0.000 1.311 192 I CB 1.297 39.058 38.000 -0.398 0.000 1.401 192 I HN 0.380 nan 8.210 nan 0.000 0.491 193 L N 7.381 128.419 121.223 -0.308 0.000 2.289 193 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 193 L C -1.190 175.440 176.870 -0.400 0.000 1.049 193 L CA 0.303 55.023 54.840 -0.200 0.000 0.804 193 L CB 0.585 42.531 42.059 -0.188 0.000 1.195 193 L HN 0.256 nan 8.230 nan 0.000 0.428 194 F N 5.278 125.161 119.950 -0.112 0.000 2.308 194 F HA 0.422 4.949 4.527 -0.000 0.000 0.370 194 F C -0.168 175.561 175.800 -0.119 0.000 1.100 194 F CA -0.695 57.246 58.000 -0.099 0.000 1.108 194 F CB 1.303 40.345 39.000 0.070 0.000 1.293 194 F HN 0.098 nan 8.300 nan 0.000 0.478 195 V N 3.246 123.060 119.914 -0.166 0.000 2.364 195 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 195 V C 0.352 176.446 176.094 0.001 0.000 1.036 195 V CA -0.545 61.649 62.300 -0.176 0.000 0.880 195 V CB 0.766 32.274 31.823 -0.525 0.000 0.991 195 V HN 0.851 nan 8.190 nan 0.000 0.460 196 T N 1.238 115.848 114.554 0.094 0.000 2.819 196 T HA 0.484 4.834 4.350 -0.000 0.000 0.271 196 T C 0.824 175.594 174.700 0.116 0.000 0.986 196 T CA 0.143 62.334 62.100 0.151 0.000 0.989 196 T CB 1.874 70.852 68.868 0.183 0.000 1.396 196 T HN 0.405 nan 8.240 nan 0.000 0.597 197 S N -1.162 114.604 115.700 0.111 0.000 2.931 197 S HA 0.158 4.628 4.470 -0.000 0.000 0.251 197 S C 1.112 175.752 174.600 0.066 0.000 1.078 197 S CA 0.305 58.559 58.200 0.089 0.000 0.835 197 S CB -0.460 62.796 63.200 0.092 0.000 0.798 197 S HN 0.696 nan 8.310 nan 0.000 0.495 198 D N 1.251 121.687 120.400 0.059 0.000 2.107 198 D HA 0.232 4.872 4.640 -0.000 0.000 0.204 198 D C 0.400 176.719 176.300 0.032 0.000 0.978 198 D CA 1.011 55.035 54.000 0.040 0.000 0.852 198 D CB 0.261 41.080 40.800 0.032 0.000 1.008 198 D HN 0.394 nan 8.370 nan 0.000 0.458 199 E N -1.019 119.198 120.200 0.029 0.000 2.383 199 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 199 E C -2.609 174.005 176.600 0.023 0.000 0.918 199 E CA -2.004 54.406 56.400 0.018 0.000 0.764 199 E CB 2.770 32.470 29.700 0.001 0.000 1.252 199 E HN -0.152 nan 8.360 nan 0.000 0.449 200 P HA -0.051 nan 4.420 nan 0.000 0.268 200 P C -0.622 176.677 177.300 -0.002 0.000 1.208 200 P CA -0.057 63.059 63.100 0.027 0.000 0.777 200 P CB 0.550 32.260 31.700 0.017 0.000 0.875 201 S N 1.209 116.912 115.700 0.007 0.000 2.503 201 S HA 0.032 4.502 4.470 -0.000 0.000 0.317 201 S C 1.078 175.596 174.600 -0.137 0.000 1.162 201 S CA -0.095 58.049 58.200 -0.092 0.000 1.124 201 S CB -1.006 62.141 63.200 -0.090 0.000 1.207 201 S HN 0.373 nan 8.310 nan 0.000 0.538 202 T N 4.389 118.866 114.554 -0.129 0.000 2.881 202 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 202 T C 2.010 176.622 174.700 -0.147 0.000 1.068 202 T CA 1.209 63.241 62.100 -0.113 0.000 1.131 202 T CB -0.248 68.564 68.868 -0.093 0.000 0.871 202 T HN 0.717 nan 8.240 nan 0.000 0.479 203 A N 0.841 123.536 122.820 -0.208 0.000 2.067 203 A HA 0.500 4.820 4.320 -0.000 0.000 0.217 203 A C 2.382 179.810 177.584 -0.260 0.000 1.156 203 A CA 1.208 53.106 52.037 -0.230 0.000 0.683 203 A CB -0.490 18.332 19.000 -0.297 0.000 0.808 203 A HN 0.518 nan 8.150 nan 0.000 0.455 204 A N 0.141 122.753 122.820 -0.347 0.000 2.229 204 A HA 0.153 4.473 4.320 -0.000 0.000 0.211 204 A C 1.964 179.341 177.584 -0.346 0.000 1.193 204 A CA 0.607 52.335 52.037 -0.515 0.000 0.879 204 A CB -0.275 18.009 19.000 -1.194 0.000 0.911 204 A HN 0.591 nan 8.150 nan 0.000 0.492 205 R N 0.088 120.465 120.500 -0.205 0.000 2.170 205 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 205 R C 1.125 177.391 176.300 -0.058 0.000 1.145 205 R CA 2.002 58.045 56.100 -0.095 0.000 0.984 205 R CB -0.611 29.651 30.300 -0.063 0.000 0.869 205 R HN 0.362 nan 8.270 nan 0.000 0.455 206 N N -0.017 118.642 118.700 -0.068 0.000 2.336 206 N HA 0.157 4.897 4.740 -0.000 0.000 0.189 206 N C -0.428 175.070 175.510 -0.020 0.000 1.113 206 N CA -0.128 52.899 53.050 -0.039 0.000 0.858 206 N CB 0.236 38.698 38.487 -0.042 0.000 0.970 206 N HN 0.131 nan 8.380 nan 0.000 0.471 207 L N 1.119 122.333 121.223 -0.015 0.000 2.416 207 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 207 L C 0.523 177.423 176.870 0.049 0.000 1.161 207 L CA -0.794 54.067 54.840 0.035 0.000 0.845 207 L CB 0.570 42.676 42.059 0.078 0.000 1.119 207 L HN 0.085 nan 8.230 nan 0.000 0.464 208 A N 3.283 126.126 122.820 0.038 0.000 2.524 208 A HA 0.340 4.659 4.320 -0.000 0.000 0.271 208 A C 1.320 178.925 177.584 0.036 0.000 1.097 208 A CA 0.707 52.757 52.037 0.022 0.000 0.791 208 A CB -0.809 18.194 19.000 0.005 0.000 1.028 208 A HN 1.163 nan 8.150 nan 0.000 0.518 209 G N 1.117 109.939 108.800 0.036 0.000 2.176 209 G HA2 0.120 4.080 3.960 -0.000 0.000 0.253 209 G HA3 0.120 4.080 3.960 -0.000 0.000 0.253 209 G C 0.583 175.530 174.900 0.079 0.000 0.979 209 G CA 0.440 45.567 45.100 0.045 0.000 0.641 209 G HN 2.177 nan 8.290 nan 0.000 0.530 210 A N -0.104 122.784 122.820 0.114 0.000 2.371 210 A HA 0.612 4.932 4.320 -0.000 0.000 0.257 210 A C -0.084 177.587 177.584 0.145 0.000 1.089 210 A CA 0.213 52.364 52.037 0.191 0.000 0.794 210 A CB 0.545 19.739 19.000 0.325 0.000 1.029 210 A HN 0.239 nan 8.150 nan 0.000 0.488 211 D N 0.127 120.630 120.400 0.173 0.000 2.575 211 D HA 0.492 5.132 4.640 -0.000 0.000 0.236 211 D C -0.865 175.537 176.300 0.169 0.000 1.075 211 D CA -0.024 54.046 54.000 0.116 0.000 0.860 211 D CB 2.093 42.931 40.800 0.063 0.000 1.475 211 D HN 0.484 nan 8.370 nan 0.000 0.474 212 V N -1.239 118.742 119.914 0.112 0.000 2.495 212 V HA 0.989 5.109 4.120 -0.000 0.000 0.298 212 V C -0.396 175.738 176.094 0.065 0.000 1.031 212 V CA -0.630 61.743 62.300 0.121 0.000 0.871 212 V CB 1.168 33.035 31.823 0.075 0.000 0.988 212 V HN 0.693 nan 8.190 nan 0.000 0.432 213 A N 2.938 125.792 122.820 0.057 0.000 2.532 213 A HA 0.946 5.266 4.320 -0.000 0.000 0.290 213 A C -0.299 177.301 177.584 0.026 0.000 1.143 213 A CA -0.699 51.351 52.037 0.021 0.000 0.728 213 A CB 2.075 21.067 19.000 -0.013 0.000 1.317 213 A HN 0.875 nan 8.150 nan 0.000 0.414 214 T N 0.424 114.992 114.554 0.024 0.000 2.863 214 T HA 0.533 4.883 4.350 -0.000 0.000 0.285 214 T C 1.354 176.079 174.700 0.041 0.000 1.009 214 T CA 0.340 62.463 62.100 0.039 0.000 0.989 214 T CB 1.602 70.494 68.868 0.039 0.000 1.004 214 T HN 1.283 nan 8.240 nan 0.000 0.455 215 A N 2.157 125.017 122.820 0.067 0.000 1.948 215 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 215 A C 2.355 179.984 177.584 0.076 0.000 1.177 215 A CA 2.485 54.580 52.037 0.097 0.000 0.636 215 A CB -0.947 18.135 19.000 0.137 0.000 0.815 215 A HN 0.882 nan 8.150 nan 0.000 0.449 216 S N 0.177 115.912 115.700 0.058 0.000 2.423 216 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 216 S C 1.199 175.820 174.600 0.034 0.000 1.014 216 S CA 1.198 59.425 58.200 0.044 0.000 0.965 216 S CB -0.290 62.933 63.200 0.037 0.000 0.785 216 S HN 0.871 nan 8.310 nan 0.000 0.495 217 E N 0.240 120.459 120.200 0.031 0.000 2.810 217 E HA 0.388 4.738 4.350 -0.000 0.000 0.214 217 E C -0.174 176.436 176.600 0.017 0.000 0.980 217 E CA -0.459 55.954 56.400 0.022 0.000 1.159 217 E CB 0.374 30.085 29.700 0.018 0.000 1.047 217 E HN 0.221 nan 8.360 nan 0.000 0.484 218 V N 2.939 122.864 119.914 0.019 0.000 2.529 218 V HA 0.102 4.222 4.120 -0.000 0.000 0.292 218 V C -0.486 175.611 176.094 0.005 0.000 1.028 218 V CA -0.037 62.267 62.300 0.006 0.000 1.074 218 V CB -0.142 31.677 31.823 -0.006 0.000 0.958 218 V HN 0.537 nan 8.190 nan 0.000 0.481 219 N N 3.661 122.360 118.700 -0.001 0.000 2.671 219 N HA 0.412 5.152 4.740 -0.000 0.000 0.303 219 N C 0.702 176.208 175.510 -0.008 0.000 1.277 219 N CA -0.096 52.952 53.050 -0.002 0.000 0.933 219 N CB 0.613 39.100 38.487 0.000 0.000 1.190 219 N HN 0.414 nan 8.380 nan 0.000 0.600 220 T N -0.788 113.762 114.554 -0.008 0.000 2.833 220 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 220 T C 1.094 175.791 174.700 -0.006 0.000 1.054 220 T CA 1.314 63.408 62.100 -0.010 0.000 1.135 220 T CB -0.336 68.527 68.868 -0.009 0.000 0.869 220 T HN 0.526 nan 8.240 nan 0.000 0.466 221 E N 0.714 120.913 120.200 -0.003 0.000 2.152 221 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 221 E C 1.852 178.452 176.600 -0.000 0.000 0.983 221 E CA 0.858 57.259 56.400 0.001 0.000 0.818 221 E CB -0.015 29.687 29.700 0.004 0.000 0.758 221 E HN 0.484 nan 8.360 nan 0.000 0.467 222 D N 0.568 120.965 120.400 -0.006 0.000 2.097 222 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 222 D C 1.890 178.174 176.300 -0.026 0.000 0.984 222 D CA 0.694 54.686 54.000 -0.015 0.000 0.826 222 D CB -0.029 40.757 40.800 -0.024 0.000 0.973 222 D HN 0.093 nan 8.370 nan 0.000 0.460 223 L N 0.230 121.438 121.223 -0.026 0.000 2.156 223 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 223 L C 0.945 177.807 176.870 -0.013 0.000 1.095 223 L CA 0.670 55.494 54.840 -0.026 0.000 0.770 223 L CB -0.768 41.278 42.059 -0.021 0.000 0.914 223 L HN -0.095 nan 8.230 nan 0.000 0.439 224 A N 0.232 123.050 122.820 -0.003 0.000 3.127 224 A HA 0.505 4.825 4.320 -0.000 0.000 0.319 224 A C -2.483 175.109 177.584 0.013 0.000 1.104 224 A CA -0.866 51.177 52.037 0.010 0.000 0.802 224 A CB 0.089 19.091 19.000 0.005 0.000 1.193 224 A HN -0.085 nan 8.150 nan 0.000 0.479 225 P HA 0.238 nan 4.420 nan 0.000 0.266 225 P C 1.013 178.320 177.300 0.013 0.000 1.215 225 P CA 1.871 64.982 63.100 0.017 0.000 0.763 225 P CB 0.746 32.459 31.700 0.023 0.000 0.806 226 G N 3.206 112.011 108.800 0.009 0.000 2.143 226 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.249 226 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.249 226 G C 0.800 175.704 174.900 0.006 0.000 0.981 226 G CA 0.263 45.367 45.100 0.006 0.000 0.665 226 G HN 0.976 nan 8.290 nan 0.000 0.528 227 G N -1.485 107.320 108.800 0.007 0.000 2.179 227 G HA2 0.185 4.145 3.960 -0.000 0.000 0.260 227 G HA3 0.185 4.145 3.960 -0.000 0.000 0.260 227 G C 0.692 175.597 174.900 0.009 0.000 0.977 227 G CA 1.220 46.323 45.100 0.006 0.000 0.641 227 G HN 2.328 nan 8.290 nan 0.000 0.533 228 A N 1.059 123.887 122.820 0.013 0.000 2.279 228 A HA 0.738 5.058 4.320 -0.000 0.000 0.306 228 A C -1.738 175.863 177.584 0.027 0.000 1.300 228 A CA -1.183 50.865 52.037 0.019 0.000 0.925 228 A CB 0.733 19.744 19.000 0.018 0.000 1.152 228 A HN 0.172 nan 8.150 nan 0.000 0.544 229 P HA 0.415 nan 4.420 nan 0.000 0.274 229 P C 0.616 177.939 177.300 0.038 0.000 1.231 229 P CA 0.979 64.092 63.100 0.022 0.000 0.790 229 P CB 0.823 32.531 31.700 0.013 0.000 0.951 230 G N 0.613 109.429 108.800 0.026 0.000 2.600 230 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.251 230 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.251 230 G C -0.264 174.635 174.900 -0.002 0.000 1.142 230 G CA -0.712 44.401 45.100 0.022 0.000 0.994 230 G HN 0.653 nan 8.290 nan 0.000 0.511 231 R N 0.167 120.631 120.500 -0.059 0.000 2.297 231 R HA 0.520 4.860 4.340 -0.000 0.000 0.308 231 R C 0.419 176.451 176.300 -0.446 0.000 1.029 231 R CA -1.029 54.952 56.100 -0.199 0.000 0.929 231 R CB 0.571 30.826 30.300 -0.075 0.000 1.046 231 R HN 0.367 nan 8.270 nan 0.000 0.461 232 L N 4.646 125.298 121.223 -0.953 0.000 2.565 232 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 232 L C -0.895 175.665 176.870 -0.516 0.000 1.137 232 L CA 1.121 55.494 54.840 -0.779 0.000 0.915 232 L CB 0.376 41.857 42.059 -0.963 0.000 1.232 232 L HN 0.618 nan 8.230 nan 0.000 0.473 233 T N 3.563 117.901 114.554 -0.360 0.000 2.932 233 T HA 0.600 4.950 4.350 -0.000 0.000 0.289 233 T C -0.825 173.687 174.700 -0.313 0.000 1.039 233 T CA -0.571 61.318 62.100 -0.352 0.000 1.024 233 T CB 2.126 70.848 68.868 -0.244 0.000 1.090 233 T HN 0.393 nan 8.240 nan 0.000 0.496 234 V N 2.653 122.291 119.914 -0.460 0.000 2.443 234 V HA 0.669 4.789 4.120 -0.000 0.000 0.293 234 V C -1.697 174.218 176.094 -0.299 0.000 1.021 234 V CA -0.780 61.313 62.300 -0.345 0.000 0.848 234 V CB 0.132 31.644 31.823 -0.519 0.000 0.998 234 V HN 0.744 nan 8.190 nan 0.000 0.424 235 F N 3.406 123.270 119.950 -0.144 0.000 2.403 235 F HA 0.616 5.143 4.527 -0.000 0.000 0.326 235 F C 1.014 176.778 175.800 -0.059 0.000 1.081 235 F CA -0.163 57.801 58.000 -0.060 0.000 1.041 235 F CB 1.949 40.937 39.000 -0.020 0.000 1.234 235 F HN 0.412 nan 8.300 nan 0.000 0.503 236 T N 0.856 115.532 114.554 0.204 0.000 2.907 236 T HA 0.123 4.473 4.350 -0.000 0.000 0.284 236 T C 1.071 175.862 174.700 0.151 0.000 1.004 236 T CA -0.364 61.830 62.100 0.157 0.000 1.063 236 T CB 1.285 70.267 68.868 0.192 0.000 0.992 236 T HN 0.754 nan 8.240 nan 0.000 0.483 237 E N 2.346 122.609 120.200 0.104 0.000 2.108 237 E HA -0.176 4.174 4.350 -0.000 0.000 0.203 237 E C 1.865 178.504 176.600 0.065 0.000 1.022 237 E CA 2.476 58.914 56.400 0.063 0.000 0.823 237 E CB -0.312 29.417 29.700 0.049 0.000 0.744 237 E HN 0.524 nan 8.360 nan 0.000 0.456 238 S N -0.346 115.404 115.700 0.084 0.000 2.436 238 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 238 S C 1.881 176.543 174.600 0.104 0.000 1.014 238 S CA 0.585 58.832 58.200 0.079 0.000 0.950 238 S CB -0.084 63.160 63.200 0.074 0.000 0.784 238 S HN 0.531 nan 8.310 nan 0.000 0.504 239 A N 1.580 124.491 122.820 0.151 0.000 1.897 239 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 239 A C 2.011 179.750 177.584 0.260 0.000 1.181 239 A CA 0.731 52.897 52.037 0.215 0.000 0.620 239 A CB -0.697 18.461 19.000 0.263 0.000 0.821 239 A HN 0.431 nan 8.150 nan 0.000 0.443 240 L N -0.769 120.577 121.223 0.205 0.000 2.127 240 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 240 L C 2.780 179.655 176.870 0.007 0.000 1.089 240 L CA 1.462 56.307 54.840 0.009 0.000 0.757 240 L CB -0.326 41.652 42.059 -0.135 0.000 0.899 240 L HN 0.477 nan 8.230 nan 0.000 0.434 241 A N -1.423 121.420 122.820 0.037 0.000 2.030 241 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 241 A C 2.138 179.757 177.584 0.058 0.000 1.164 241 A CA 0.776 52.831 52.037 0.031 0.000 0.697 241 A CB -0.214 18.798 19.000 0.020 0.000 0.827 241 A HN 0.428 nan 8.150 nan 0.000 0.457 242 E N -0.426 119.825 120.200 0.084 0.000 2.299 242 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 242 E C 1.344 178.005 176.600 0.101 0.000 0.998 242 E CA 0.564 57.016 56.400 0.085 0.000 0.851 242 E CB 0.133 29.887 29.700 0.089 0.000 0.795 242 E HN 0.277 nan 8.360 nan 0.000 0.492 243 V N 0.404 120.405 119.914 0.145 0.000 3.461 243 V HA -0.019 4.101 4.120 -0.000 0.000 0.267 243 V C 1.859 178.019 176.094 0.110 0.000 1.186 243 V CA 1.131 63.529 62.300 0.164 0.000 1.154 243 V CB 0.012 32.023 31.823 0.314 0.000 0.802 243 V HN 0.348 nan 8.190 nan 0.000 0.474 244 A N -0.313 122.565 122.820 0.096 0.000 1.897 244 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 244 A C 1.912 179.522 177.584 0.043 0.000 1.181 244 A CA 1.396 53.477 52.037 0.073 0.000 0.620 244 A CB -0.268 18.769 19.000 0.061 0.000 0.821 244 A HN 0.619 nan 8.150 nan 0.000 0.443 245 E N -0.268 119.956 120.200 0.040 0.000 2.445 245 E HA 0.033 4.383 4.350 -0.000 0.000 0.189 245 E C 0.380 176.994 176.600 0.022 0.000 1.069 245 E CA -0.376 56.041 56.400 0.027 0.000 0.871 245 E CB 0.207 29.923 29.700 0.027 0.000 0.991 245 E HN 0.305 nan 8.360 nan 0.000 0.481 246 R N 0.000 120.514 120.500 0.024 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.110 56.100 0.016 0.000 0.921 246 R CB 0.000 30.313 30.300 0.022 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535