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 3g4s_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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 Q N 1.536 121.294 119.800 -0.070 0.000 2.282 2 Q HA 0.874 5.214 4.340 -0.000 0.000 0.260 2 Q C -0.945 174.996 176.000 -0.098 0.000 0.964 2 Q CA -0.713 55.042 55.803 -0.081 0.000 0.880 2 Q CB 1.783 30.485 28.738 -0.061 0.000 1.286 2 Q HN 0.644 nan 8.270 nan 0.000 0.445 3 A N 2.130 124.877 122.820 -0.122 0.000 2.304 3 A HA 0.589 4.909 4.320 -0.000 0.000 0.314 3 A C -0.539 176.983 177.584 -0.102 0.000 1.187 3 A CA -0.824 51.137 52.037 -0.126 0.000 0.810 3 A CB 0.794 19.673 19.000 -0.201 0.000 1.183 3 A HN 0.733 nan 8.150 nan 0.000 0.487 4 T N 3.880 118.390 114.554 -0.074 0.000 2.738 4 T HA 0.349 4.699 4.350 -0.000 0.000 0.293 4 T C 0.363 174.937 174.700 -0.209 0.000 0.913 4 T CA 0.350 62.362 62.100 -0.147 0.000 1.103 4 T CB -0.343 68.449 68.868 -0.127 0.000 0.880 4 T HN 0.444 nan 8.240 nan 0.000 0.526 5 I N 3.305 123.720 120.570 -0.258 0.000 2.519 5 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 5 I C -0.342 175.526 176.117 -0.414 0.000 1.047 5 I CA -0.581 60.602 61.300 -0.195 0.000 1.381 5 I CB 0.568 38.503 38.000 -0.108 0.000 1.417 5 I HN 0.558 nan 8.210 nan 0.000 0.540 6 Y N 2.606 122.899 120.300 -0.012 0.000 2.509 6 Y HA 0.308 4.858 4.550 -0.000 0.000 0.341 6 Y C -0.124 175.785 175.900 0.015 0.000 1.038 6 Y CA -0.995 57.103 58.100 -0.002 0.000 1.089 6 Y CB 1.377 39.831 38.460 -0.009 0.000 1.241 6 Y HN 0.582 nan 8.280 nan 0.000 0.468 7 D N -0.298 120.211 120.400 0.181 0.000 2.440 7 D HA 0.244 4.884 4.640 -0.000 0.000 0.258 7 D C 0.434 176.825 176.300 0.153 0.000 1.092 7 D CA -0.650 53.429 54.000 0.131 0.000 1.016 7 D CB 0.777 41.626 40.800 0.083 0.000 1.141 7 D HN 0.483 nan 8.370 nan 0.000 0.552 8 L N -0.583 120.721 121.223 0.135 0.000 2.642 8 L HA -0.031 4.309 4.340 -0.000 0.000 0.236 8 L C 0.509 177.444 176.870 0.107 0.000 1.169 8 L CA 1.015 55.939 54.840 0.140 0.000 0.851 8 L CB -0.548 41.590 42.059 0.132 0.000 0.968 8 L HN 0.381 nan 8.230 nan 0.000 0.453 9 D N -0.231 120.227 120.400 0.095 0.000 2.355 9 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 9 D C 1.434 177.781 176.300 0.078 0.000 1.010 9 D CA 0.971 55.016 54.000 0.075 0.000 0.875 9 D CB 0.589 41.426 40.800 0.062 0.000 0.966 9 D HN 0.269 nan 8.370 nan 0.000 0.512 10 G N 0.330 109.198 108.800 0.113 0.000 2.135 10 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.183 10 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.183 10 G C -0.207 174.812 174.900 0.198 0.000 1.004 10 G CA -0.571 44.597 45.100 0.114 0.000 0.677 10 G HN 0.143 nan 8.290 nan 0.000 0.512 11 N N 0.390 119.221 118.700 0.219 0.000 2.402 11 N HA 0.629 5.369 4.740 -0.000 0.000 0.294 11 N C 0.357 175.948 175.510 0.135 0.000 1.203 11 N CA 0.237 53.396 53.050 0.182 0.000 0.838 11 N CB 1.313 39.852 38.487 0.087 0.000 1.306 11 N HN 0.409 nan 8.380 nan 0.000 0.510 12 T N -2.137 112.407 114.554 -0.017 0.000 2.870 12 T HA 0.117 4.467 4.350 -0.000 0.000 0.300 12 T C -0.038 174.565 174.700 -0.162 0.000 0.989 12 T CA -0.228 61.716 62.100 -0.261 0.000 1.139 12 T CB 0.608 69.330 68.868 -0.244 0.000 0.920 12 T HN 0.328 nan 8.240 nan 0.000 0.537 13 D N 2.427 122.707 120.400 -0.200 0.000 2.886 13 D HA 0.398 5.038 4.640 -0.000 0.000 0.355 13 D C 0.890 177.122 176.300 -0.114 0.000 1.274 13 D CA 0.408 54.344 54.000 -0.106 0.000 0.836 13 D CB -0.101 40.668 40.800 -0.052 0.000 1.109 13 D HN 1.166 nan 8.370 nan 0.000 0.488 14 G N 1.813 110.537 108.800 -0.126 0.000 2.615 14 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 14 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 14 G C -0.733 174.084 174.900 -0.137 0.000 1.339 14 G CA -0.117 44.918 45.100 -0.107 0.000 0.884 14 G HN 0.466 nan 8.290 nan 0.000 0.559 15 E N -2.565 117.572 120.200 -0.105 0.000 2.388 15 E HA 0.621 4.971 4.350 -0.000 0.000 0.282 15 E C -1.235 175.314 176.600 -0.084 0.000 1.026 15 E CA -1.150 55.185 56.400 -0.107 0.000 0.820 15 E CB 1.818 31.452 29.700 -0.110 0.000 1.226 15 E HN 1.022 nan 8.360 nan 0.000 0.432 16 V N 0.857 120.718 119.914 -0.089 0.000 3.074 16 V HA 0.310 4.430 4.120 -0.000 0.000 0.314 16 V C -0.679 175.355 176.094 -0.099 0.000 1.117 16 V CA -1.030 61.221 62.300 -0.082 0.000 1.014 16 V CB 2.021 33.799 31.823 -0.075 0.000 1.057 16 V HN 0.758 nan 8.190 nan 0.000 0.438 17 D N 1.958 122.303 120.400 -0.091 0.000 2.424 17 D HA 0.196 4.836 4.640 -0.000 0.000 0.244 17 D C -0.276 175.933 176.300 -0.152 0.000 1.134 17 D CA -0.183 53.756 54.000 -0.101 0.000 0.881 17 D CB 1.682 42.438 40.800 -0.073 0.000 1.191 17 D HN 0.278 nan 8.370 nan 0.000 0.445 18 L N 4.488 125.599 121.223 -0.188 0.000 2.315 18 L HA 0.218 4.558 4.340 -0.000 0.000 0.283 18 L C -2.101 174.634 176.870 -0.226 0.000 1.089 18 L CA -1.304 53.344 54.840 -0.320 0.000 0.833 18 L CB 0.403 42.250 42.059 -0.354 0.000 1.170 18 L HN 0.160 nan 8.230 nan 0.000 0.442 19 P HA -0.022 nan 4.420 nan 0.000 0.267 19 P C -0.127 177.231 177.300 0.096 0.000 1.201 19 P CA -0.008 63.077 63.100 -0.025 0.000 0.775 19 P CB 0.685 32.397 31.700 0.019 0.000 0.854 20 D N 0.746 121.190 120.400 0.074 0.000 2.203 20 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 20 D C 1.646 178.010 176.300 0.106 0.000 0.997 20 D CA 1.587 55.632 54.000 0.075 0.000 0.863 20 D CB -0.632 40.193 40.800 0.041 0.000 0.928 20 D HN 0.301 nan 8.370 nan 0.000 0.458 21 V N -2.090 117.904 119.914 0.133 0.000 3.078 21 V HA -0.125 3.995 4.120 -0.000 0.000 0.265 21 V C 1.439 177.531 176.094 -0.003 0.000 1.122 21 V CA 1.077 63.407 62.300 0.050 0.000 1.141 21 V CB -1.050 30.768 31.823 -0.008 0.000 0.735 21 V HN -0.011 nan 8.190 nan 0.000 0.498 22 F N 0.871 120.799 119.950 -0.036 0.000 2.773 22 F HA 0.344 4.871 4.527 -0.000 0.000 0.304 22 F C 1.749 177.538 175.800 -0.018 0.000 1.129 22 F CA 0.244 58.225 58.000 -0.031 0.000 1.378 22 F CB -0.137 38.830 39.000 -0.055 0.000 1.095 22 F HN 0.257 nan 8.300 nan 0.000 0.565 23 E N -0.681 119.593 120.200 0.124 0.000 2.685 23 E HA 0.134 4.484 4.350 -0.000 0.000 0.208 23 E C -0.191 176.428 176.600 0.031 0.000 0.996 23 E CA -0.062 56.380 56.400 0.070 0.000 1.054 23 E CB 0.433 30.168 29.700 0.059 0.000 1.075 23 E HN 0.015 nan 8.360 nan 0.000 0.460 24 T N 3.067 117.625 114.554 0.007 0.000 2.806 24 T HA 0.242 4.592 4.350 -0.000 0.000 0.290 24 T C -2.283 172.409 174.700 -0.013 0.000 0.966 24 T CA -1.577 60.515 62.100 -0.014 0.000 1.060 24 T CB 1.065 69.907 68.868 -0.043 0.000 0.927 24 T HN 0.008 nan 8.240 nan 0.000 0.485 25 P HA 0.082 nan 4.420 nan 0.000 0.267 25 P C -0.289 177.005 177.300 -0.009 0.000 1.209 25 P CA -0.297 62.801 63.100 -0.003 0.000 0.763 25 P CB 0.266 31.966 31.700 -0.001 0.000 0.816 26 V N 5.626 125.537 119.914 -0.005 0.000 2.416 26 V HA 0.001 4.121 4.120 -0.000 0.000 0.267 26 V C 1.281 177.373 176.094 -0.005 0.000 1.007 26 V CA 0.541 62.837 62.300 -0.007 0.000 1.102 26 V CB -1.305 30.520 31.823 0.002 0.000 1.035 26 V HN 0.444 nan 8.190 nan 0.000 0.473 27 R N 3.229 123.723 120.500 -0.009 0.000 2.423 27 R HA 0.214 4.554 4.340 -0.000 0.000 0.293 27 R C 1.495 177.791 176.300 -0.006 0.000 1.196 27 R CA 0.103 56.200 56.100 -0.006 0.000 1.262 27 R CB 1.018 31.314 30.300 -0.008 0.000 1.116 27 R HN 0.890 nan 8.270 nan 0.000 0.566 28 S N 0.697 116.395 115.700 -0.003 0.000 2.465 28 S HA -0.212 4.258 4.470 -0.000 0.000 0.241 28 S C 1.479 176.077 174.600 -0.003 0.000 1.000 28 S CA 1.540 59.739 58.200 -0.003 0.000 0.964 28 S CB -0.052 63.148 63.200 0.001 0.000 0.763 28 S HN 0.676 nan 8.310 nan 0.000 0.512 29 D N 1.579 121.977 120.400 -0.003 0.000 2.194 29 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 29 D C 1.926 178.224 176.300 -0.004 0.000 0.964 29 D CA 0.613 54.611 54.000 -0.003 0.000 0.846 29 D CB -0.409 40.390 40.800 -0.002 0.000 0.962 29 D HN 0.493 nan 8.370 nan 0.000 0.490 30 L N 0.012 121.231 121.223 -0.005 0.000 2.307 30 L HA 0.110 4.449 4.340 -0.000 0.000 0.211 30 L C 2.669 179.535 176.870 -0.008 0.000 1.099 30 L CA 0.130 54.966 54.840 -0.007 0.000 0.816 30 L CB 0.004 42.059 42.059 -0.008 0.000 0.952 30 L HN -0.052 nan 8.230 nan 0.000 0.455 31 I N -0.250 120.315 120.570 -0.009 0.000 2.163 31 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 31 I C 2.596 178.710 176.117 -0.006 0.000 1.081 31 I CA 1.493 62.787 61.300 -0.010 0.000 1.353 31 I CB -0.780 37.214 38.000 -0.011 0.000 1.054 31 I HN 0.226 nan 8.210 nan 0.000 0.407 32 G N 0.629 109.426 108.800 -0.004 0.000 2.450 32 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 32 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 32 G C 1.717 176.616 174.900 -0.002 0.000 1.130 32 G CA 0.844 45.942 45.100 -0.003 0.000 0.760 32 G HN 0.311 nan 8.290 nan 0.000 0.557 33 K N 0.431 120.829 120.400 -0.003 0.000 2.103 33 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 33 K C 2.693 179.292 176.600 -0.002 0.000 1.052 33 K CA 0.991 57.277 56.287 -0.002 0.000 0.945 33 K CB -0.222 32.277 32.500 -0.003 0.000 0.722 33 K HN 0.200 nan 8.250 nan 0.000 0.443 34 A N 0.414 123.232 122.820 -0.003 0.000 2.066 34 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 34 A C 1.958 179.541 177.584 -0.001 0.000 1.157 34 A CA 0.934 52.969 52.037 -0.003 0.000 0.670 34 A CB -0.065 18.932 19.000 -0.005 0.000 0.804 34 A HN 0.165 nan 8.150 nan 0.000 0.453 35 V N -0.794 119.119 119.914 -0.001 0.000 2.500 35 V HA -0.066 4.054 4.120 -0.000 0.000 0.243 35 V C 2.441 178.536 176.094 0.003 0.000 1.039 35 V CA 1.446 63.746 62.300 0.000 0.000 1.053 35 V CB -0.613 31.209 31.823 -0.001 0.000 0.695 35 V HN 0.482 nan 8.190 nan 0.000 0.463 36 R N 0.254 120.755 120.500 0.002 0.000 2.148 36 R HA -0.035 4.305 4.340 -0.000 0.000 0.227 36 R C 2.139 178.442 176.300 0.005 0.000 1.103 36 R CA 1.305 57.408 56.100 0.004 0.000 0.983 36 R CB -0.299 30.003 30.300 0.003 0.000 0.874 36 R HN 0.514 nan 8.270 nan 0.000 0.451 37 A N -0.183 122.639 122.820 0.004 0.000 2.208 37 A HA 0.143 4.463 4.320 -0.000 0.000 0.209 37 A C 1.869 179.456 177.584 0.005 0.000 1.161 37 A CA 1.055 53.094 52.037 0.004 0.000 0.782 37 A CB 0.042 19.044 19.000 0.002 0.000 0.816 37 A HN 0.360 nan 8.150 nan 0.000 0.477 38 A N -0.906 121.918 122.820 0.005 0.000 1.973 38 A HA 0.074 4.394 4.320 -0.000 0.000 0.210 38 A C 2.000 179.590 177.584 0.009 0.000 1.200 38 A CA 0.875 52.916 52.037 0.006 0.000 0.707 38 A CB -0.239 18.764 19.000 0.005 0.000 0.862 38 A HN 0.488 nan 8.150 nan 0.000 0.461 39 Q N -0.249 119.556 119.800 0.009 0.000 2.079 39 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 39 Q C 2.292 178.302 176.000 0.016 0.000 0.974 39 Q CA 1.385 57.195 55.803 0.012 0.000 0.840 39 Q CB -0.312 28.432 28.738 0.011 0.000 0.898 39 Q HN 0.633 nan 8.270 nan 0.000 0.430 40 A N 1.116 123.945 122.820 0.016 0.000 2.066 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 40 A C 1.618 179.214 177.584 0.020 0.000 1.157 40 A CA 1.041 53.090 52.037 0.020 0.000 0.670 40 A CB -0.247 18.763 19.000 0.017 0.000 0.804 40 A HN 0.246 nan 8.150 nan 0.000 0.453 41 N N 0.242 118.951 118.700 0.015 0.000 2.396 41 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 41 N C 1.558 177.078 175.510 0.016 0.000 1.028 41 N CA 1.362 54.420 53.050 0.013 0.000 0.893 41 N CB -0.242 38.251 38.487 0.010 0.000 0.967 41 N HN 0.800 nan 8.380 nan 0.000 0.440 42 R N -0.584 119.927 120.500 0.019 0.000 2.359 42 R HA 0.266 4.606 4.340 -0.000 0.000 0.231 42 R C -0.138 176.179 176.300 0.027 0.000 0.913 42 R CA -0.269 55.843 56.100 0.020 0.000 1.075 42 R CB 0.176 30.486 30.300 0.017 0.000 1.087 42 R HN -0.248 nan 8.270 nan 0.000 0.515 43 K N 2.160 122.581 120.400 0.035 0.000 2.322 43 K HA 0.118 4.438 4.320 -0.000 0.000 0.283 43 K C -0.464 176.175 176.600 0.065 0.000 1.042 43 K CA -0.041 56.278 56.287 0.052 0.000 0.958 43 K CB 1.188 33.727 32.500 0.064 0.000 0.984 43 K HN 0.161 nan 8.250 nan 0.000 0.473 44 Q N 1.672 121.521 119.800 0.082 0.000 2.293 44 Q HA 0.091 4.431 4.340 -0.000 0.000 0.251 44 Q C -0.679 175.416 176.000 0.157 0.000 0.930 44 Q CA -0.333 55.527 55.803 0.094 0.000 0.893 44 Q CB 0.884 29.668 28.738 0.078 0.000 1.215 44 Q HN 0.471 nan 8.270 nan 0.000 0.425 45 D N 2.754 123.215 120.400 0.102 0.000 2.371 45 D HA 0.078 4.718 4.640 -0.000 0.000 0.256 45 D C -0.588 175.797 176.300 0.143 0.000 1.193 45 D CA 0.560 54.600 54.000 0.067 0.000 0.881 45 D CB 0.334 41.142 40.800 0.012 0.000 1.143 45 D HN 0.363 nan 8.370 nan 0.000 0.473 46 Y N -0.045 120.256 120.300 0.003 0.000 2.730 46 Y HA 0.797 5.347 4.550 -0.000 0.000 0.325 46 Y C 0.314 176.215 175.900 0.003 0.000 1.132 46 Y CA -1.257 56.845 58.100 0.003 0.000 1.206 46 Y CB 1.426 39.888 38.460 0.003 0.000 1.390 46 Y HN 0.421 nan 8.280 nan 0.000 0.555 47 G N 0.104 109.019 108.800 0.191 0.000 2.322 47 G HA2 0.382 4.342 3.960 -0.000 0.000 0.289 47 G HA3 0.382 4.342 3.960 -0.000 0.000 0.289 47 G C -1.361 173.593 174.900 0.090 0.000 1.687 47 G CA -0.629 44.508 45.100 0.061 0.000 0.944 47 G HN 1.051 nan 8.290 nan 0.000 0.718 48 S N 1.064 116.807 115.700 0.071 0.000 2.614 48 S HA 0.527 4.997 4.470 -0.000 0.000 0.265 48 S C 0.247 174.867 174.600 0.034 0.000 1.303 48 S CA -0.496 57.738 58.200 0.056 0.000 1.000 48 S CB 1.588 64.816 63.200 0.047 0.000 0.935 48 S HN 0.766 nan 8.310 nan 0.000 0.551 49 D N 0.463 120.886 120.400 0.038 0.000 2.488 49 D HA -0.008 4.632 4.640 -0.000 0.000 0.238 49 D C 1.034 177.345 176.300 0.018 0.000 1.138 49 D CA 0.306 54.332 54.000 0.044 0.000 0.873 49 D CB 0.553 41.391 40.800 0.063 0.000 1.183 49 D HN 0.683 nan 8.370 nan 0.000 0.458 50 E N 2.489 122.685 120.200 -0.006 0.000 2.110 50 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 50 E C 0.900 177.380 176.600 -0.200 0.000 0.988 50 E CA 1.047 57.371 56.400 -0.127 0.000 0.804 50 E CB -0.005 29.571 29.700 -0.206 0.000 0.745 50 E HN 0.632 nan 8.360 nan 0.000 0.458 51 Y N 0.107 120.406 120.300 -0.000 0.000 2.468 51 Y HA 0.259 4.809 4.550 -0.000 0.000 0.268 51 Y C 0.607 176.505 175.900 -0.003 0.000 1.177 51 Y CA -0.642 57.456 58.100 -0.003 0.000 1.265 51 Y CB 0.534 38.992 38.460 -0.002 0.000 1.103 51 Y HN -0.093 nan 8.280 nan 0.000 0.522 52 A N 0.250 123.138 122.820 0.114 0.000 2.520 52 A HA 0.381 4.701 4.320 -0.000 0.000 0.245 52 A C 1.634 179.250 177.584 0.053 0.000 1.072 52 A CA 0.924 53.005 52.037 0.072 0.000 0.761 52 A CB -0.678 18.349 19.000 0.044 0.000 1.004 52 A HN 0.856 nan 8.150 nan 0.000 0.499 53 G N 1.190 110.018 108.800 0.047 0.000 2.267 53 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 53 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 53 G C 0.769 175.693 174.900 0.040 0.000 0.998 53 G CA 0.680 45.798 45.100 0.031 0.000 0.620 53 G HN 0.829 nan 8.290 nan 0.000 0.529 54 L N 0.084 121.352 121.223 0.074 0.000 2.509 54 L HA 0.232 4.572 4.340 -0.000 0.000 0.222 54 L C 1.752 178.674 176.870 0.086 0.000 1.123 54 L CA 0.034 54.932 54.840 0.096 0.000 0.856 54 L CB 0.043 42.206 42.059 0.174 0.000 0.985 54 L HN 0.129 nan 8.230 nan 0.000 0.456 55 R N 0.590 121.128 120.500 0.064 0.000 3.688 55 R HA 0.143 4.483 4.340 -0.000 0.000 0.194 55 R C -0.197 176.107 176.300 0.006 0.000 1.677 55 R CA 0.123 56.233 56.100 0.017 0.000 1.351 55 R CB -0.176 30.126 30.300 0.003 0.000 1.338 55 R HN -0.057 nan 8.270 nan 0.000 0.731 56 T N 0.141 114.698 114.554 0.005 0.000 2.893 56 T HA 0.268 4.618 4.350 -0.000 0.000 0.337 56 T C -2.466 172.229 174.700 -0.007 0.000 1.587 56 T CA -1.126 60.973 62.100 -0.002 0.000 1.066 56 T CB 1.692 70.559 68.868 -0.000 0.000 1.414 56 T HN 0.206 nan 8.240 nan 0.000 0.488 57 P HA 0.409 nan 4.420 nan 0.000 0.269 57 P C 0.201 177.479 177.300 -0.037 0.000 1.478 57 P CA -0.198 62.890 63.100 -0.019 0.000 1.045 57 P CB -0.219 31.472 31.700 -0.015 0.000 1.512 58 A N 0.729 123.524 122.820 -0.042 0.000 2.600 58 A HA -0.036 4.284 4.320 -0.000 0.000 0.244 58 A C 0.280 177.792 177.584 -0.120 0.000 1.016 58 A CA 0.781 52.773 52.037 -0.074 0.000 0.778 58 A CB -0.324 18.643 19.000 -0.056 0.000 0.920 58 A HN 0.365 nan 8.150 nan 0.000 0.513 59 E N 1.359 121.430 120.200 -0.216 0.000 2.343 59 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 59 E C -0.724 175.570 176.600 -0.511 0.000 0.895 59 E CA -0.542 55.682 56.400 -0.293 0.000 0.767 59 E CB 1.874 31.415 29.700 -0.266 0.000 1.248 59 E HN 0.652 nan 8.360 nan 0.000 0.440 60 S N 2.028 117.491 115.700 -0.396 0.000 2.554 60 S HA 0.298 4.768 4.470 -0.000 0.000 0.278 60 S C -0.158 174.172 174.600 -0.451 0.000 1.242 60 S CA -0.471 57.499 58.200 -0.382 0.000 1.051 60 S CB 0.279 63.390 63.200 -0.149 0.000 0.986 60 S HN 0.481 nan 8.310 nan 0.000 0.502 61 F N 3.780 123.703 119.950 -0.045 0.000 2.663 61 F HA 0.309 4.836 4.527 -0.000 0.000 0.299 61 F C 1.791 177.520 175.800 -0.118 0.000 1.143 61 F CA 0.302 58.265 58.000 -0.061 0.000 1.387 61 F CB -0.507 38.472 39.000 -0.035 0.000 1.019 61 F HN 0.971 nan 8.300 nan 0.000 0.523 62 G N 0.351 109.083 108.800 -0.115 0.000 2.566 62 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 62 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 62 G C -0.195 174.442 174.900 -0.438 0.000 1.225 62 G CA -0.198 44.715 45.100 -0.312 0.000 0.966 62 G HN 0.259 nan 8.290 nan 0.000 0.560 63 S N 0.622 116.171 115.700 -0.252 0.000 2.456 63 S HA 0.679 5.149 4.470 -0.000 0.000 0.316 63 S C 0.897 175.499 174.600 0.003 0.000 1.089 63 S CA 0.714 58.878 58.200 -0.060 0.000 1.101 63 S CB 1.293 64.516 63.200 0.038 0.000 0.995 63 S HN 2.169 nan 8.310 nan 0.000 0.468 64 G N 3.080 111.902 108.800 0.036 0.000 3.914 64 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.187 64 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.187 64 G C 0.594 175.508 174.900 0.023 0.000 0.927 64 G CA -0.529 44.586 45.100 0.025 0.000 0.893 64 G HN 0.614 nan 8.290 nan 0.000 0.354 65 R N 1.275 121.794 120.500 0.032 0.000 2.335 65 R HA 0.477 4.817 4.340 -0.000 0.000 0.223 65 R C 1.438 177.759 176.300 0.035 0.000 0.940 65 R CA 0.681 56.792 56.100 0.018 0.000 1.086 65 R CB 0.040 30.338 30.300 -0.004 0.000 1.073 65 R HN 1.210 nan 8.270 nan 0.000 0.504 66 G N 0.729 109.559 108.800 0.050 0.000 2.160 66 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.251 66 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.251 66 G C -0.337 174.600 174.900 0.063 0.000 1.008 66 G CA 0.325 45.456 45.100 0.051 0.000 0.724 66 G HN 0.518 nan 8.290 nan 0.000 0.514 67 Q N -0.941 118.914 119.800 0.093 0.000 2.433 67 Q HA 0.732 5.072 4.340 -0.000 0.000 0.279 67 Q C 0.286 176.375 176.000 0.148 0.000 1.105 67 Q CA -0.441 55.423 55.803 0.102 0.000 0.815 67 Q CB 1.971 30.771 28.738 0.104 0.000 1.403 67 Q HN 0.782 nan 8.270 nan 0.000 0.435 68 A N 0.706 123.590 122.820 0.107 0.000 2.462 68 A HA 0.108 4.428 4.320 -0.000 0.000 0.243 68 A C -0.709 176.984 177.584 0.183 0.000 1.076 68 A CA -0.022 52.069 52.037 0.090 0.000 0.773 68 A CB -0.206 18.808 19.000 0.023 0.000 1.010 68 A HN 0.766 nan 8.150 nan 0.000 0.493 69 H N 1.371 120.450 119.070 0.015 0.000 3.629 69 H HA 0.295 4.851 4.556 -0.000 0.000 0.245 69 H C -0.636 174.683 175.328 -0.015 0.000 1.599 69 H CA -0.527 55.523 56.048 0.003 0.000 1.557 69 H CB -0.454 29.308 29.762 -0.001 0.000 1.823 69 H HN 0.282 nan 8.280 nan 0.000 0.614 70 V N 4.048 124.016 119.914 0.090 0.000 2.555 70 V HA 0.201 4.321 4.120 -0.000 0.000 0.302 70 V C -2.083 173.997 176.094 -0.023 0.000 1.038 70 V CA -2.406 59.910 62.300 0.028 0.000 0.887 70 V CB 2.045 33.884 31.823 0.027 0.000 0.991 70 V HN 0.458 nan 8.190 nan 0.000 0.434 71 P HA 0.227 nan 4.420 nan 0.000 0.266 71 P C -0.702 176.544 177.300 -0.091 0.000 1.215 71 P CA 0.222 63.263 63.100 -0.098 0.000 0.763 71 P CB 0.317 31.976 31.700 -0.068 0.000 0.806 72 K N 2.839 123.146 120.400 -0.156 0.000 2.375 72 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 72 K C -0.768 175.794 176.600 -0.064 0.000 0.942 72 K CA -0.862 55.381 56.287 -0.073 0.000 0.806 72 K CB 2.063 34.575 32.500 0.021 0.000 1.227 72 K HN 0.167 nan 8.250 nan 0.000 0.430 73 Q N 1.782 121.589 119.800 0.012 0.000 2.295 73 Q HA 0.185 4.525 4.340 -0.000 0.000 0.259 73 Q C -1.588 174.448 176.000 0.059 0.000 0.966 73 Q CA 0.013 55.837 55.803 0.035 0.000 0.763 73 Q CB 0.823 29.566 28.738 0.008 0.000 1.283 73 Q HN 0.612 nan 8.270 nan 0.000 0.445 74 D N 3.344 123.798 120.400 0.090 0.000 3.041 74 D HA -0.192 4.448 4.640 -0.000 0.000 0.220 74 D C 0.603 176.945 176.300 0.070 0.000 1.157 74 D CA 1.913 55.957 54.000 0.073 0.000 0.876 74 D CB -1.241 39.586 40.800 0.045 0.000 1.107 74 D HN 1.083 nan 8.370 nan 0.000 0.422 75 G N -1.016 107.844 108.800 0.099 0.000 2.175 75 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.244 75 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.244 75 G C 0.280 175.218 174.900 0.063 0.000 0.982 75 G CA 0.345 45.496 45.100 0.085 0.000 0.641 75 G HN 0.432 nan 8.290 nan 0.000 0.527 76 R N 0.555 121.087 120.500 0.054 0.000 2.460 76 R HA 0.758 5.098 4.340 -0.000 0.000 0.303 76 R C 0.316 176.633 176.300 0.029 0.000 0.968 76 R CA 0.373 56.494 56.100 0.035 0.000 0.889 76 R CB 1.482 31.798 30.300 0.026 0.000 1.123 76 R HN 0.662 nan 8.270 nan 0.000 0.455 77 A N 3.680 126.513 122.820 0.022 0.000 2.302 77 A HA 0.567 4.887 4.320 -0.000 0.000 0.295 77 A C -0.205 177.381 177.584 0.003 0.000 1.235 77 A CA -0.301 51.742 52.037 0.011 0.000 0.876 77 A CB 0.261 19.269 19.000 0.013 0.000 1.133 77 A HN 0.617 nan 8.150 nan 0.000 0.533 78 R N 0.526 121.022 120.500 -0.006 0.000 2.944 78 R HA 0.711 5.051 4.340 -0.000 0.000 0.233 78 R C 1.309 177.602 176.300 -0.011 0.000 1.346 78 R CA -0.055 56.042 56.100 -0.006 0.000 1.082 78 R CB 0.512 30.808 30.300 -0.005 0.000 1.434 78 R HN 0.966 nan 8.270 nan 0.000 0.510 79 R N -0.849 119.647 120.500 -0.006 0.000 1.804 79 R HA -0.244 4.096 4.340 -0.000 0.000 0.082 79 R C -0.343 175.948 176.300 -0.015 0.000 0.945 79 R CA 2.010 58.105 56.100 -0.007 0.000 1.841 79 R CB -1.996 28.298 30.300 -0.010 0.000 0.352 79 R HN 0.484 nan 8.270 nan 0.000 0.703 80 V N 0.076 119.978 119.914 -0.020 0.000 2.877 80 V HA -0.081 4.039 4.120 -0.000 0.000 0.294 80 V C -1.466 174.611 176.094 -0.028 0.000 1.280 80 V CA 0.420 62.705 62.300 -0.025 0.000 1.372 80 V CB 0.096 31.907 31.823 -0.021 0.000 0.867 80 V HN 0.494 nan 8.190 nan 0.000 0.513 81 P HA -0.218 nan 4.420 nan 0.000 0.217 81 P C 1.773 179.055 177.300 -0.030 0.000 1.148 81 P CA 2.017 65.089 63.100 -0.046 0.000 0.834 81 P CB -0.020 31.636 31.700 -0.073 0.000 0.783 82 Q N -0.887 118.899 119.800 -0.023 0.000 2.311 82 Q HA 0.050 4.390 4.340 -0.000 0.000 0.203 82 Q C 0.762 176.757 176.000 -0.009 0.000 0.954 82 Q CA 0.656 56.450 55.803 -0.015 0.000 0.885 82 Q CB -0.574 28.156 28.738 -0.012 0.000 0.963 82 Q HN 0.061 nan 8.270 nan 0.000 0.471 83 A N 1.594 124.409 122.820 -0.009 0.000 2.354 83 A HA 0.466 4.786 4.320 -0.000 0.000 0.269 83 A C -0.037 177.546 177.584 -0.002 0.000 1.109 83 A CA -0.592 51.444 52.037 -0.003 0.000 0.800 83 A CB 0.867 19.866 19.000 -0.003 0.000 1.045 83 A HN 0.118 nan 8.150 nan 0.000 0.489 84 V N 3.966 123.881 119.914 0.001 0.000 2.655 84 V HA 0.145 4.265 4.120 -0.000 0.000 0.300 84 V C 0.673 176.769 176.094 0.004 0.000 1.044 84 V CA 0.253 62.555 62.300 0.003 0.000 1.095 84 V CB 0.500 32.325 31.823 0.005 0.000 0.952 84 V HN 1.023 nan 8.190 nan 0.000 0.485 85 K N 1.170 121.573 120.400 0.004 0.000 3.467 85 K HA -0.138 4.182 4.320 -0.000 0.000 0.309 85 K C 0.536 177.139 176.600 0.005 0.000 1.350 85 K CA 0.993 57.284 56.287 0.006 0.000 0.934 85 K CB -1.736 30.768 32.500 0.007 0.000 1.312 85 K HN 1.021 nan 8.250 nan 0.000 0.461 86 G N 1.047 109.847 108.800 0.000 0.000 2.557 86 G HA2 0.457 4.417 3.960 -0.000 0.000 0.292 86 G HA3 0.457 4.417 3.960 -0.000 0.000 0.292 86 G C 0.182 175.078 174.900 -0.006 0.000 1.237 86 G CA -0.419 44.679 45.100 -0.004 0.000 0.978 86 G HN 0.313 nan 8.290 nan 0.000 0.498 87 R N -1.235 119.258 120.500 -0.012 0.000 2.679 87 R HA 0.466 4.806 4.340 -0.000 0.000 0.269 87 R C -0.049 176.232 176.300 -0.033 0.000 1.076 87 R CA -0.330 55.759 56.100 -0.019 0.000 1.160 87 R CB 0.546 30.829 30.300 -0.028 0.000 1.054 87 R HN 0.269 nan 8.270 nan 0.000 0.507 88 S N 0.254 115.934 115.700 -0.033 0.000 2.513 88 S HA 0.334 4.803 4.470 -0.000 0.000 0.276 88 S C 1.061 175.611 174.600 -0.085 0.000 1.254 88 S CA -0.056 58.121 58.200 -0.039 0.000 1.053 88 S CB 1.221 64.414 63.200 -0.012 0.000 0.958 88 S HN 0.711 nan 8.310 nan 0.000 0.491 89 A N 4.524 127.262 122.820 -0.137 0.000 1.845 89 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 89 A C 0.664 177.977 177.584 -0.452 0.000 1.195 89 A CA 1.268 53.115 52.037 -0.317 0.000 0.616 89 A CB -0.406 18.371 19.000 -0.371 0.000 0.832 89 A HN 0.884 nan 8.150 nan 0.000 0.443 90 H N -0.334 118.728 119.070 -0.012 0.000 2.541 90 H HA 0.359 4.915 4.556 -0.000 0.000 0.246 90 H C -2.531 172.789 175.328 -0.013 0.000 1.341 90 H CA -2.026 54.012 56.048 -0.017 0.000 1.469 90 H CB 0.114 29.867 29.762 -0.015 0.000 1.472 90 H HN 0.464 nan 8.280 nan 0.000 0.503 91 P HA 0.302 nan 4.420 nan 0.000 0.279 91 P C -2.734 174.579 177.300 0.022 0.000 1.276 91 P CA -1.728 61.395 63.100 0.037 0.000 0.801 91 P CB 0.736 32.444 31.700 0.012 0.000 1.127 92 P HA 0.300 nan 4.420 nan 0.000 0.276 92 P C -0.579 176.653 177.300 -0.113 0.000 1.235 92 P CA 0.187 63.249 63.100 -0.063 0.000 0.772 92 P CB 0.372 32.089 31.700 0.029 0.000 0.871 93 K N 1.147 121.447 120.400 -0.168 0.000 2.203 93 K HA 0.374 4.694 4.320 -0.000 0.000 0.251 93 K C 1.057 177.559 176.600 -0.163 0.000 0.944 93 K CA -0.509 55.700 56.287 -0.131 0.000 0.829 93 K CB 0.918 33.366 32.500 -0.087 0.000 1.125 93 K HN 0.231 nan 8.250 nan 0.000 0.430 94 T N 0.873 115.367 114.554 -0.101 0.000 2.985 94 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 94 T C 0.786 175.447 174.700 -0.066 0.000 1.076 94 T CA 1.120 63.174 62.100 -0.076 0.000 1.135 94 T CB -0.058 68.790 68.868 -0.034 0.000 0.890 94 T HN 0.533 nan 8.240 nan 0.000 0.480 95 E N 1.076 121.238 120.200 -0.063 0.000 2.478 95 E HA 0.079 4.429 4.350 -0.000 0.000 0.198 95 E C 0.799 177.365 176.600 -0.056 0.000 1.046 95 E CA 0.359 56.729 56.400 -0.050 0.000 0.870 95 E CB -0.007 29.667 29.700 -0.044 0.000 0.818 95 E HN 0.376 nan 8.360 nan 0.000 0.527 96 K N 1.521 121.873 120.400 -0.080 0.000 2.350 96 K HA -0.014 4.306 4.320 -0.000 0.000 0.279 96 K C -0.527 176.035 176.600 -0.064 0.000 1.027 96 K CA -0.192 56.045 56.287 -0.083 0.000 0.969 96 K CB 0.543 32.967 32.500 -0.126 0.000 0.954 96 K HN -0.140 nan 8.250 nan 0.000 0.474 97 D N 3.802 124.173 120.400 -0.049 0.000 2.411 97 D HA 0.108 4.748 4.640 -0.000 0.000 0.225 97 D C 0.089 176.371 176.300 -0.031 0.000 1.156 97 D CA -0.053 53.927 54.000 -0.033 0.000 0.874 97 D CB 0.567 41.351 40.800 -0.025 0.000 1.034 97 D HN 0.471 nan 8.370 nan 0.000 0.502 98 R N 1.122 121.607 120.500 -0.025 0.000 2.359 98 R HA 0.087 4.427 4.340 -0.000 0.000 0.231 98 R C 0.709 177.008 176.300 -0.000 0.000 0.913 98 R CA -0.204 55.889 56.100 -0.013 0.000 1.075 98 R CB 0.346 30.643 30.300 -0.004 0.000 1.087 98 R HN 0.279 nan 8.270 nan 0.000 0.515 99 S N 0.462 116.160 115.700 -0.004 0.000 2.508 99 S HA 0.433 4.902 4.470 -0.000 0.000 0.284 99 S C -0.097 174.502 174.600 -0.001 0.000 1.192 99 S CA -0.801 57.400 58.200 0.000 0.000 1.070 99 S CB 1.202 64.402 63.200 -0.000 0.000 1.004 99 S HN 0.081 nan 8.310 nan 0.000 0.493 100 L N 2.671 123.894 121.223 0.001 0.000 2.287 100 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 100 L C -0.581 176.289 176.870 -0.000 0.000 1.022 100 L CA -0.840 54.000 54.840 -0.000 0.000 0.814 100 L CB 1.293 43.353 42.059 0.001 0.000 1.217 100 L HN 0.627 nan 8.230 nan 0.000 0.420 101 D N 2.876 123.275 120.400 -0.002 0.000 2.304 101 D HA 0.569 5.209 4.640 -0.000 0.000 0.247 101 D C -0.834 175.465 176.300 -0.001 0.000 1.089 101 D CA 0.098 54.097 54.000 -0.001 0.000 0.910 101 D CB 1.732 42.530 40.800 -0.002 0.000 1.199 101 D HN 0.105 nan 8.370 nan 0.000 0.426 102 L N 2.220 123.442 121.223 -0.001 0.000 2.470 102 L HA 0.339 4.679 4.340 -0.000 0.000 0.268 102 L C -1.093 175.776 176.870 -0.001 0.000 0.964 102 L CA -0.576 54.263 54.840 -0.001 0.000 0.839 102 L CB 1.671 43.729 42.059 -0.001 0.000 1.276 102 L HN 0.252 nan 8.230 nan 0.000 0.403 103 N N 3.270 121.969 118.700 -0.001 0.000 2.412 103 N HA 0.003 4.743 4.740 -0.000 0.000 0.258 103 N C 0.515 176.024 175.510 -0.001 0.000 1.236 103 N CA 0.125 53.175 53.050 -0.001 0.000 0.882 103 N CB 0.578 39.064 38.487 -0.002 0.000 1.066 103 N HN 0.613 nan 8.380 nan 0.000 0.465 104 D N 2.174 122.574 120.400 -0.000 0.000 2.133 104 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 104 D C 1.151 177.450 176.300 -0.001 0.000 1.001 104 D CA 1.573 55.573 54.000 0.000 0.000 0.844 104 D CB 0.126 40.927 40.800 0.001 0.000 0.944 104 D HN 0.534 nan 8.370 nan 0.000 0.447 105 K N 0.594 120.993 120.400 -0.001 0.000 2.097 105 K HA -0.103 4.216 4.320 -0.000 0.000 0.206 105 K C 2.143 178.740 176.600 -0.004 0.000 1.049 105 K CA 0.806 57.092 56.287 -0.002 0.000 0.933 105 K CB -0.007 32.492 32.500 -0.002 0.000 0.717 105 K HN 0.226 nan 8.250 nan 0.000 0.442 106 E N 0.336 120.534 120.200 -0.004 0.000 2.150 106 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 106 E C 2.135 178.731 176.600 -0.006 0.000 0.985 106 E CA 0.732 57.129 56.400 -0.005 0.000 0.814 106 E CB 0.049 29.747 29.700 -0.004 0.000 0.752 106 E HN 0.209 nan 8.360 nan 0.000 0.466 107 R N 0.938 121.435 120.500 -0.005 0.000 2.075 107 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 107 R C 2.160 178.456 176.300 -0.007 0.000 1.114 107 R CA 1.178 57.276 56.100 -0.005 0.000 0.972 107 R CB 0.103 30.402 30.300 -0.002 0.000 0.869 107 R HN 0.130 nan 8.270 nan 0.000 0.437 108 Q N 0.314 120.111 119.800 -0.006 0.000 2.050 108 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 108 Q C 2.088 178.080 176.000 -0.013 0.000 0.980 108 Q CA 1.525 57.324 55.803 -0.007 0.000 0.840 108 Q CB -0.133 28.603 28.738 -0.003 0.000 0.898 108 Q HN 0.217 nan 8.270 nan 0.000 0.424 109 L N 0.349 121.565 121.223 -0.013 0.000 2.131 109 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 109 L C 2.016 178.872 176.870 -0.024 0.000 1.092 109 L CA 1.817 56.647 54.840 -0.017 0.000 0.759 109 L CB -0.565 41.487 42.059 -0.013 0.000 0.903 109 L HN 0.140 nan 8.230 nan 0.000 0.435 110 A N -1.478 121.331 122.820 -0.020 0.000 1.929 110 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 110 A C 2.215 179.781 177.584 -0.030 0.000 1.176 110 A CA 1.560 53.584 52.037 -0.022 0.000 0.628 110 A CB -0.837 18.154 19.000 -0.015 0.000 0.816 110 A HN 0.268 nan 8.150 nan 0.000 0.444 111 V N 0.139 120.036 119.914 -0.028 0.000 2.307 111 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 111 V C 2.613 178.669 176.094 -0.063 0.000 1.045 111 V CA 2.234 64.514 62.300 -0.034 0.000 1.024 111 V CB -0.829 30.982 31.823 -0.020 0.000 0.651 111 V HN 0.531 nan 8.190 nan 0.000 0.449 112 R N -0.124 120.337 120.500 -0.065 0.000 2.091 112 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 112 R C 2.639 178.865 176.300 -0.123 0.000 1.136 112 R CA 1.756 57.797 56.100 -0.098 0.000 0.959 112 R CB -0.604 29.658 30.300 -0.064 0.000 0.856 112 R HN 0.445 nan 8.270 nan 0.000 0.437 113 S N -0.129 115.523 115.700 -0.080 0.000 2.406 113 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 113 S C 1.888 176.441 174.600 -0.078 0.000 1.020 113 S CA 0.986 59.144 58.200 -0.070 0.000 0.965 113 S CB 0.013 63.189 63.200 -0.040 0.000 0.798 113 S HN 0.454 nan 8.310 nan 0.000 0.488 114 A N 0.786 123.561 122.820 -0.076 0.000 1.930 114 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 114 A C 1.965 179.489 177.584 -0.100 0.000 1.176 114 A CA 0.845 52.843 52.037 -0.064 0.000 0.632 114 A CB -0.605 18.369 19.000 -0.043 0.000 0.819 114 A HN 0.501 nan 8.150 nan 0.000 0.445 115 L N -0.304 120.818 121.223 -0.168 0.000 2.141 115 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 115 L C 2.559 179.085 176.870 -0.575 0.000 1.094 115 L CA 1.846 56.502 54.840 -0.307 0.000 0.763 115 L CB -0.689 41.158 42.059 -0.353 0.000 0.908 115 L HN 0.350 nan 8.230 nan 0.000 0.437 116 A N -1.185 121.387 122.820 -0.414 0.000 2.016 116 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 116 A C 2.286 179.823 177.584 -0.077 0.000 1.162 116 A CA 0.953 52.812 52.037 -0.298 0.000 0.662 116 A CB -0.699 18.204 19.000 -0.162 0.000 0.812 116 A HN 0.410 nan 8.150 nan 0.000 0.450 117 A N -0.568 122.215 122.820 -0.061 0.000 2.209 117 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 117 A C 1.907 179.512 177.584 0.034 0.000 1.158 117 A CA 1.694 53.731 52.037 -0.000 0.000 0.742 117 A CB -0.808 18.188 19.000 -0.008 0.000 0.790 117 A HN 0.397 nan 8.150 nan 0.000 0.472 118 T N -0.628 113.957 114.554 0.052 0.000 3.067 118 T HA 0.241 4.591 4.350 -0.000 0.000 0.261 118 T C 1.893 176.718 174.700 0.208 0.000 1.110 118 T CA 0.813 62.988 62.100 0.125 0.000 1.113 118 T CB 0.056 69.055 68.868 0.219 0.000 0.917 118 T HN 0.512 nan 8.240 nan 0.000 0.499 119 A N 1.412 124.385 122.820 0.256 0.000 2.072 119 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 119 A C 0.919 178.588 177.584 0.141 0.000 1.156 119 A CA 0.186 52.372 52.037 0.247 0.000 0.701 119 A CB -0.185 19.020 19.000 0.342 0.000 0.816 119 A HN 0.447 nan 8.150 nan 0.000 0.458 120 D N -0.531 119.939 120.400 0.116 0.000 2.339 120 D HA 0.538 5.178 4.640 -0.000 0.000 0.241 120 D C 1.121 177.490 176.300 0.114 0.000 1.183 120 D CA 0.423 54.480 54.000 0.096 0.000 0.859 120 D CB 1.171 42.017 40.800 0.076 0.000 1.067 120 D HN 0.142 nan 8.370 nan 0.000 0.484 121 A N 3.932 126.830 122.820 0.130 0.000 2.024 121 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 121 A C 1.687 179.396 177.584 0.209 0.000 1.164 121 A CA 1.313 53.467 52.037 0.196 0.000 0.643 121 A CB -0.170 18.915 19.000 0.142 0.000 0.806 121 A HN 0.690 nan 8.150 nan 0.000 0.451 122 D N -0.310 120.168 120.400 0.130 0.000 2.183 122 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 122 D C 1.944 178.315 176.300 0.119 0.000 0.962 122 D CA 0.683 54.749 54.000 0.110 0.000 0.849 122 D CB -0.170 40.670 40.800 0.067 0.000 0.978 122 D HN 0.431 nan 8.370 nan 0.000 0.488 123 L N 0.959 122.243 121.223 0.102 0.000 2.083 123 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 123 L C 2.459 179.392 176.870 0.105 0.000 1.083 123 L CA 0.586 55.477 54.840 0.085 0.000 0.752 123 L CB -0.083 42.015 42.059 0.064 0.000 0.899 123 L HN -0.080 nan 8.230 nan 0.000 0.433 124 V N -0.471 119.518 119.914 0.125 0.000 2.626 124 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 124 V C 2.431 178.652 176.094 0.212 0.000 1.067 124 V CA 1.580 63.938 62.300 0.098 0.000 1.081 124 V CB -0.675 31.096 31.823 -0.085 0.000 0.686 124 V HN 0.472 nan 8.190 nan 0.000 0.468 125 A N -0.643 122.362 122.820 0.308 0.000 2.132 125 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 125 A C 1.777 179.461 177.584 0.165 0.000 1.154 125 A CA 0.987 53.224 52.037 0.334 0.000 0.753 125 A CB -0.247 18.939 19.000 0.310 0.000 0.826 125 A HN 0.478 nan 8.150 nan 0.000 0.469 126 D N -0.682 119.791 120.400 0.122 0.000 2.249 126 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 126 D C 2.021 178.348 176.300 0.045 0.000 0.962 126 D CA 0.546 54.588 54.000 0.070 0.000 0.860 126 D CB -0.148 40.687 40.800 0.058 0.000 0.955 126 D HN 0.345 nan 8.370 nan 0.000 0.505 127 R N -0.581 119.951 120.500 0.054 0.000 2.115 127 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 127 R C 1.129 177.383 176.300 -0.078 0.000 1.100 127 R CA 1.431 57.533 56.100 0.004 0.000 0.980 127 R CB 0.230 30.557 30.300 0.045 0.000 0.875 127 R HN 0.319 nan 8.270 nan 0.000 0.445 128 G N -1.278 107.487 108.800 -0.058 0.000 2.901 128 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.194 128 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.194 128 G C -0.589 174.262 174.900 -0.082 0.000 1.020 128 G CA -0.275 44.764 45.100 -0.101 0.000 0.787 128 G HN 0.451 nan 8.290 nan 0.000 0.477 129 H N 2.268 121.332 119.070 -0.011 0.000 3.125 129 H HA 0.341 4.897 4.556 -0.000 0.000 0.310 129 H C 0.034 175.450 175.328 0.147 0.000 0.980 129 H CA 0.702 56.728 56.048 -0.038 0.000 1.422 129 H CB 0.616 30.216 29.762 -0.269 0.000 1.432 129 H HN 0.091 nan 8.280 nan 0.000 0.577 130 E N 4.935 125.286 120.200 0.250 0.000 2.130 130 E HA 0.241 4.591 4.350 -0.000 0.000 0.284 130 E C -0.547 176.284 176.600 0.386 0.000 1.018 130 E CA -0.285 56.279 56.400 0.273 0.000 0.817 130 E CB 0.663 30.438 29.700 0.125 0.000 1.078 130 E HN 0.572 nan 8.360 nan 0.000 0.396 131 F N -0.704 119.261 119.950 0.026 0.000 2.773 131 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 131 F C -1.358 174.444 175.800 0.004 0.000 1.160 131 F CA -1.292 56.713 58.000 0.008 0.000 0.920 131 F CB 1.533 40.528 39.000 -0.008 0.000 1.323 131 F HN -0.025 nan 8.300 nan 0.000 0.457 132 D N 1.424 121.727 120.400 -0.161 0.000 2.375 132 D HA 0.480 5.120 4.640 -0.000 0.000 0.259 132 D C -1.127 175.058 176.300 -0.192 0.000 1.235 132 D CA -0.267 53.580 54.000 -0.256 0.000 0.924 132 D CB 1.393 42.127 40.800 -0.109 0.000 1.143 132 D HN 0.719 nan 8.370 nan 0.000 0.529 133 R N 1.496 121.807 120.500 -0.315 0.000 2.604 133 R HA 0.199 4.539 4.340 -0.000 0.000 0.261 133 R C -0.613 175.623 176.300 -0.107 0.000 1.080 133 R CA -0.431 55.606 56.100 -0.105 0.000 0.917 133 R CB 1.421 31.772 30.300 0.084 0.000 1.252 133 R HN 0.074 nan 8.270 nan 0.000 0.456 134 D N 1.439 121.822 120.400 -0.029 0.000 2.269 134 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 134 D C -0.434 175.896 176.300 0.050 0.000 0.962 134 D CA 0.951 54.948 54.000 -0.006 0.000 0.884 134 D CB 0.373 41.171 40.800 -0.004 0.000 1.023 134 D HN 0.457 nan 8.370 nan 0.000 0.484 135 E N 0.636 120.875 120.200 0.066 0.000 2.290 135 E HA 0.390 4.740 4.350 -0.000 0.000 0.277 135 E C -0.722 175.940 176.600 0.104 0.000 1.035 135 E CA -0.083 56.364 56.400 0.079 0.000 0.873 135 E CB 2.150 31.907 29.700 0.095 0.000 1.029 135 E HN -0.219 nan 8.360 nan 0.000 0.419 136 V N 5.317 125.289 119.914 0.097 0.000 2.777 136 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 136 V C -2.276 173.866 176.094 0.079 0.000 1.112 136 V CA -1.902 60.459 62.300 0.101 0.000 0.917 136 V CB 2.441 34.359 31.823 0.158 0.000 1.018 136 V HN 0.641 nan 8.190 nan 0.000 0.426 137 P HA 0.248 nan 4.420 nan 0.000 0.274 137 P C -0.606 176.731 177.300 0.062 0.000 1.256 137 P CA -0.079 63.081 63.100 0.101 0.000 0.795 137 P CB 1.054 32.927 31.700 0.290 0.000 1.038 138 V N 1.211 121.136 119.914 0.017 0.000 2.555 138 V HA 0.101 4.221 4.120 -0.000 0.000 0.286 138 V C 0.546 176.670 176.094 0.050 0.000 1.044 138 V CA -0.171 62.118 62.300 -0.018 0.000 1.026 138 V CB 0.973 32.708 31.823 -0.146 0.000 0.981 138 V HN 0.224 nan 8.190 nan 0.000 0.480 139 V N 6.046 126.030 119.914 0.117 0.000 2.350 139 V HA 0.438 4.558 4.120 -0.000 0.000 0.285 139 V C -0.098 176.086 176.094 0.151 0.000 1.014 139 V CA -0.424 61.945 62.300 0.115 0.000 0.831 139 V CB 1.507 33.363 31.823 0.055 0.000 1.000 139 V HN 0.622 nan 8.190 nan 0.000 0.433 140 V N 3.740 123.692 119.914 0.063 0.000 2.667 140 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 140 V C 0.525 176.666 176.094 0.078 0.000 1.048 140 V CA -0.610 61.723 62.300 0.054 0.000 0.928 140 V CB 2.532 34.284 31.823 -0.119 0.000 1.004 140 V HN 0.976 nan 8.190 nan 0.000 0.444 141 S N 1.375 117.138 115.700 0.105 0.000 2.579 141 S HA 0.063 4.533 4.470 -0.000 0.000 0.275 141 S C 0.588 175.279 174.600 0.152 0.000 1.345 141 S CA -0.414 57.850 58.200 0.106 0.000 1.031 141 S CB 0.472 63.726 63.200 0.090 0.000 0.892 141 S HN 0.710 nan 8.310 nan 0.000 0.529 142 D N 0.645 121.121 120.400 0.126 0.000 2.393 142 D HA -0.073 4.567 4.640 -0.000 0.000 0.220 142 D C 0.554 176.940 176.300 0.143 0.000 0.974 142 D CA 0.832 54.916 54.000 0.139 0.000 0.931 142 D CB -0.292 40.565 40.800 0.095 0.000 0.889 142 D HN 0.599 nan 8.370 nan 0.000 0.512 143 D N -0.751 119.735 120.400 0.143 0.000 2.336 143 D HA -0.061 4.579 4.640 -0.000 0.000 0.229 143 D C 1.445 177.836 176.300 0.152 0.000 1.061 143 D CA -0.082 53.988 54.000 0.116 0.000 0.875 143 D CB -0.013 40.843 40.800 0.093 0.000 0.904 143 D HN 0.227 nan 8.370 nan 0.000 0.525 144 F N 2.046 122.029 119.950 0.055 0.000 2.234 144 F HA -0.025 4.502 4.527 -0.000 0.000 0.296 144 F C 1.941 177.766 175.800 0.042 0.000 1.089 144 F CA 1.017 59.054 58.000 0.061 0.000 1.343 144 F CB 0.121 39.178 39.000 0.095 0.000 1.040 144 F HN -0.158 nan 8.300 nan 0.000 0.498 145 E N -0.192 119.988 120.200 -0.033 0.000 2.401 145 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 145 E C 1.197 177.708 176.600 -0.148 0.000 1.023 145 E CA 0.989 57.317 56.400 -0.120 0.000 0.859 145 E CB -0.223 29.491 29.700 0.023 0.000 0.780 145 E HN 0.497 nan 8.360 nan 0.000 0.523 146 D N 0.399 120.730 120.400 -0.115 0.000 2.289 146 D HA 0.022 4.662 4.640 -0.000 0.000 0.207 146 D C 0.718 176.942 176.300 -0.126 0.000 0.966 146 D CA 0.259 54.206 54.000 -0.089 0.000 0.868 146 D CB 0.177 40.955 40.800 -0.038 0.000 0.943 146 D HN 0.118 nan 8.370 nan 0.000 0.514 147 L N 0.936 122.037 121.223 -0.202 0.000 2.485 147 L HA -0.035 4.305 4.340 -0.000 0.000 0.275 147 L C 1.394 178.145 176.870 -0.198 0.000 1.207 147 L CA -0.299 54.419 54.840 -0.203 0.000 0.855 147 L CB 1.291 43.178 42.059 -0.286 0.000 1.114 147 L HN -0.159 nan 8.230 nan 0.000 0.485 148 V N -0.013 119.819 119.914 -0.136 0.000 3.090 148 V HA 0.125 4.245 4.120 -0.000 0.000 0.237 148 V C 0.566 176.595 176.094 -0.107 0.000 1.209 148 V CA 0.155 62.386 62.300 -0.116 0.000 1.209 148 V CB -0.167 31.608 31.823 -0.080 0.000 0.971 148 V HN 0.551 nan 8.190 nan 0.000 0.477 149 K N 1.624 121.970 120.400 -0.089 0.000 2.249 149 K HA 0.360 4.680 4.320 -0.000 0.000 0.280 149 K C 1.062 177.615 176.600 -0.079 0.000 1.033 149 K CA 0.068 56.312 56.287 -0.072 0.000 0.946 149 K CB 1.320 33.791 32.500 -0.049 0.000 1.005 149 K HN 0.208 nan 8.250 nan 0.000 0.469 150 T N 1.704 116.215 114.554 -0.071 0.000 2.857 150 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 150 T C 1.624 176.302 174.700 -0.036 0.000 1.048 150 T CA 1.088 63.148 62.100 -0.067 0.000 1.139 150 T CB 0.106 68.938 68.868 -0.060 0.000 0.874 150 T HN 0.483 nan 8.240 nan 0.000 0.455 151 Q N 0.559 120.341 119.800 -0.030 0.000 2.291 151 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 151 Q C 2.134 178.120 176.000 -0.023 0.000 0.976 151 Q CA 1.026 56.815 55.803 -0.023 0.000 0.875 151 Q CB -0.052 28.674 28.738 -0.021 0.000 0.927 151 Q HN 0.635 nan 8.270 nan 0.000 0.450 152 E N -0.525 119.663 120.200 -0.020 0.000 2.170 152 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 152 E C 1.927 178.541 176.600 0.024 0.000 0.981 152 E CA 0.576 56.973 56.400 -0.005 0.000 0.830 152 E CB 0.379 30.072 29.700 -0.011 0.000 0.775 152 E HN 0.127 nan 8.360 nan 0.000 0.470 153 V N 0.791 120.723 119.914 0.029 0.000 2.667 153 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 153 V C 2.255 178.410 176.094 0.101 0.000 1.065 153 V CA 0.927 63.295 62.300 0.114 0.000 1.083 153 V CB -0.208 31.666 31.823 0.085 0.000 0.692 153 V HN 0.112 nan 8.190 nan 0.000 0.468 154 V N -0.108 119.817 119.914 0.018 0.000 2.295 154 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 154 V C 2.565 178.582 176.094 -0.129 0.000 1.049 154 V CA 2.362 64.609 62.300 -0.089 0.000 1.024 154 V CB -0.645 31.100 31.823 -0.130 0.000 0.648 154 V HN 0.556 nan 8.190 nan 0.000 0.447 155 S N -0.071 115.591 115.700 -0.062 0.000 2.419 155 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 155 S C 1.790 176.386 174.600 -0.007 0.000 1.016 155 S CA 1.541 59.716 58.200 -0.042 0.000 0.974 155 S CB -0.290 62.900 63.200 -0.017 0.000 0.786 155 S HN 0.465 nan 8.310 nan 0.000 0.492 156 L N 1.258 122.502 121.223 0.035 0.000 2.095 156 L HA 0.199 4.539 4.340 -0.000 0.000 0.204 156 L C 1.688 178.579 176.870 0.035 0.000 1.080 156 L CA 1.577 56.455 54.840 0.063 0.000 0.759 156 L CB -0.494 41.652 42.059 0.144 0.000 0.914 156 L HN 0.242 nan 8.230 nan 0.000 0.439 157 L N -0.829 120.425 121.223 0.052 0.000 2.395 157 L HA -0.032 4.308 4.340 -0.000 0.000 0.218 157 L C 2.319 179.212 176.870 0.039 0.000 1.130 157 L CA 0.621 55.500 54.840 0.065 0.000 0.826 157 L CB -0.414 41.752 42.059 0.179 0.000 0.941 157 L HN 0.334 nan 8.230 nan 0.000 0.451 158 E N 0.268 120.447 120.200 -0.035 0.000 2.112 158 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 158 E C 2.299 178.897 176.600 -0.003 0.000 0.979 158 E CA 0.883 57.264 56.400 -0.032 0.000 0.814 158 E CB 0.050 29.692 29.700 -0.097 0.000 0.762 158 E HN 0.469 nan 8.360 nan 0.000 0.460 159 A N 0.841 123.655 122.820 -0.011 0.000 1.968 159 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 159 A C 1.924 179.488 177.584 -0.033 0.000 1.169 159 A CA 0.685 52.716 52.037 -0.009 0.000 0.638 159 A CB -0.236 18.765 19.000 0.002 0.000 0.812 159 A HN 0.135 nan 8.150 nan 0.000 0.446 160 L N -0.365 120.824 121.223 -0.057 0.000 2.627 160 L HA 0.028 4.368 4.340 -0.000 0.000 0.232 160 L C -0.015 176.819 176.870 -0.059 0.000 1.150 160 L CA 0.170 54.936 54.840 -0.122 0.000 0.917 160 L CB -0.294 41.652 42.059 -0.188 0.000 1.104 160 L HN 0.374 nan 8.230 nan 0.000 0.445 161 D N -1.334 119.064 120.400 -0.003 0.000 3.028 161 D HA -0.212 4.428 4.640 -0.000 0.000 0.211 161 D C 0.972 177.323 176.300 0.085 0.000 1.136 161 D CA 1.062 55.083 54.000 0.034 0.000 0.987 161 D CB -0.985 39.820 40.800 0.009 0.000 1.128 161 D HN 0.244 nan 8.370 nan 0.000 0.406 162 V N 0.556 120.522 119.914 0.087 0.000 3.189 162 V HA 0.034 4.154 4.120 -0.000 0.000 0.366 162 V C 1.247 177.427 176.094 0.144 0.000 1.313 162 V CA 0.434 62.803 62.300 0.114 0.000 1.302 162 V CB -0.008 31.834 31.823 0.033 0.000 1.260 162 V HN 0.183 nan 8.190 nan 0.000 0.484 163 H N 0.528 119.631 119.070 0.054 0.000 2.654 163 H HA 0.379 4.935 4.556 -0.000 0.000 0.264 163 H C 2.046 177.412 175.328 0.064 0.000 0.954 163 H CA 0.992 57.074 56.048 0.057 0.000 1.199 163 H CB 0.501 30.294 29.762 0.051 0.000 1.446 163 H HN 0.450 nan 8.280 nan 0.000 0.516 164 A N -0.004 122.843 122.820 0.046 0.000 2.225 164 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 164 A C 1.819 179.394 177.584 -0.014 0.000 1.164 164 A CA 1.752 53.795 52.037 0.009 0.000 0.710 164 A CB -0.373 18.666 19.000 0.066 0.000 0.780 164 A HN 0.561 nan 8.150 nan 0.000 0.473 165 D N -0.462 119.929 120.400 -0.016 0.000 2.216 165 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 165 D C 1.520 177.785 176.300 -0.057 0.000 0.960 165 D CA 0.748 54.752 54.000 0.006 0.000 0.861 165 D CB -0.105 40.720 40.800 0.042 0.000 0.985 165 D HN 0.430 nan 8.370 nan 0.000 0.493 166 I N 0.315 120.782 120.570 -0.171 0.000 3.251 166 I HA -0.052 4.118 4.170 -0.000 0.000 0.277 166 I C 1.180 177.166 176.117 -0.219 0.000 1.268 166 I CA 0.448 61.635 61.300 -0.188 0.000 1.449 166 I CB 0.053 37.935 38.000 -0.195 0.000 1.083 166 I HN -0.016 nan 8.210 nan 0.000 0.464 167 D N 0.635 120.887 120.400 -0.247 0.000 2.249 167 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 167 D C 2.168 178.430 176.300 -0.063 0.000 0.962 167 D CA 0.569 54.486 54.000 -0.137 0.000 0.860 167 D CB 0.138 40.876 40.800 -0.104 0.000 0.955 167 D HN 0.289 nan 8.370 nan 0.000 0.505 168 R N 0.931 121.399 120.500 -0.054 0.000 2.062 168 R HA 0.061 4.400 4.340 -0.000 0.000 0.226 168 R C 1.680 177.964 176.300 -0.026 0.000 1.125 168 R CA 0.970 57.053 56.100 -0.028 0.000 0.966 168 R CB -0.008 30.282 30.300 -0.017 0.000 0.861 168 R HN -0.055 nan 8.270 nan 0.000 0.433 169 A N 0.336 123.139 122.820 -0.029 0.000 2.261 169 A HA -0.039 4.281 4.320 -0.000 0.000 0.208 169 A C 0.993 178.569 177.584 -0.014 0.000 1.223 169 A CA 0.756 52.782 52.037 -0.018 0.000 0.833 169 A CB -0.292 18.704 19.000 -0.007 0.000 0.830 169 A HN 0.462 nan 8.150 nan 0.000 0.483 170 D N -0.022 120.367 120.400 -0.019 0.000 2.162 170 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 170 D C 0.637 176.933 176.300 -0.005 0.000 0.964 170 D CA 0.470 54.462 54.000 -0.013 0.000 0.847 170 D CB 0.045 40.837 40.800 -0.014 0.000 0.988 170 D HN 0.542 nan 8.370 nan 0.000 0.480 171 E N 0.607 120.807 120.200 0.000 0.000 2.414 171 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 171 E C -0.365 176.250 176.600 0.025 0.000 1.000 171 E CA 0.232 56.640 56.400 0.013 0.000 0.914 171 E CB 0.905 30.612 29.700 0.012 0.000 0.948 171 E HN 0.228 nan 8.360 nan 0.000 0.444 172 T N 0.827 115.411 114.554 0.050 0.000 2.859 172 T HA 0.368 4.718 4.350 -0.000 0.000 0.281 172 T C -0.261 174.508 174.700 0.115 0.000 1.005 172 T CA -1.087 61.071 62.100 0.097 0.000 1.025 172 T CB 1.768 70.726 68.868 0.150 0.000 0.977 172 T HN 0.280 nan 8.240 nan 0.000 0.458 173 K N 2.626 123.089 120.400 0.105 0.000 2.159 173 K HA 0.488 4.808 4.320 -0.000 0.000 0.266 173 K C -0.845 175.785 176.600 0.050 0.000 0.975 173 K CA -0.898 55.425 56.287 0.060 0.000 0.865 173 K CB 0.841 33.359 32.500 0.030 0.000 1.087 173 K HN 0.673 nan 8.250 nan 0.000 0.446 174 I N 5.480 126.035 120.570 -0.025 0.000 2.307 174 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 174 I C 0.004 176.057 176.117 -0.105 0.000 1.054 174 I CA -0.710 60.499 61.300 -0.152 0.000 1.218 174 I CB 1.041 38.915 38.000 -0.210 0.000 1.398 174 I HN 0.524 nan 8.210 nan 0.000 0.475 175 K N 4.822 125.164 120.400 -0.097 0.000 2.511 175 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 175 K C 0.336 176.897 176.600 -0.066 0.000 1.008 175 K CA -0.179 56.070 56.287 -0.064 0.000 1.050 175 K CB 0.485 32.955 32.500 -0.051 0.000 0.889 175 K HN 0.682 nan 8.250 nan 0.000 0.484 176 A N 2.669 125.462 122.820 -0.046 0.000 2.366 176 A HA 0.598 4.918 4.320 -0.000 0.000 0.272 176 A C 0.685 178.246 177.584 -0.038 0.000 1.135 176 A CA 0.570 52.583 52.037 -0.041 0.000 0.804 176 A CB 0.200 19.183 19.000 -0.030 0.000 1.064 176 A HN 0.878 nan 8.150 nan 0.000 0.499 177 G N 0.951 109.728 108.800 -0.039 0.000 2.373 177 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.634 177 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.634 177 G C -0.011 174.865 174.900 -0.040 0.000 1.267 177 G CA -0.088 44.991 45.100 -0.035 0.000 1.008 177 G HN 0.710 nan 8.290 nan 0.000 0.497 178 Q N 0.041 119.819 119.800 -0.037 0.000 2.373 178 Q HA 0.204 4.544 4.340 -0.000 0.000 0.206 178 Q C 2.298 178.273 176.000 -0.041 0.000 0.942 178 Q CA 0.671 56.451 55.803 -0.038 0.000 0.953 178 Q CB 0.112 28.829 28.738 -0.035 0.000 1.022 178 Q HN 0.859 nan 8.270 nan 0.000 0.502 179 G N 0.191 108.965 108.800 -0.042 0.000 2.443 179 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 179 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 179 G C 1.378 176.254 174.900 -0.041 0.000 1.131 179 G CA 0.828 45.904 45.100 -0.040 0.000 0.775 179 G HN 0.337 nan 8.290 nan 0.000 0.547 180 S N 1.032 116.700 115.700 -0.053 0.000 2.359 180 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 180 S C 2.628 177.202 174.600 -0.044 0.000 1.039 180 S CA 1.760 59.921 58.200 -0.065 0.000 1.042 180 S CB -0.481 62.673 63.200 -0.077 0.000 0.915 180 S HN 0.549 nan 8.310 nan 0.000 0.439 181 A N 0.372 123.169 122.820 -0.038 0.000 2.216 181 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 181 A C 2.010 179.579 177.584 -0.024 0.000 1.160 181 A CA 0.773 52.793 52.037 -0.029 0.000 0.725 181 A CB -0.304 18.679 19.000 -0.028 0.000 0.784 181 A HN 0.622 nan 8.150 nan 0.000 0.472 182 R N -2.249 118.235 120.500 -0.025 0.000 2.437 182 R HA 0.308 4.648 4.340 -0.000 0.000 0.257 182 R C 1.210 177.504 176.300 -0.010 0.000 0.927 182 R CA 0.613 56.699 56.100 -0.022 0.000 1.078 182 R CB 0.539 30.818 30.300 -0.034 0.000 1.161 182 R HN 0.540 nan 8.270 nan 0.000 0.529 183 G N 1.440 110.238 108.800 -0.002 0.000 2.428 183 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.199 183 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.199 183 G C 0.103 175.021 174.900 0.030 0.000 1.005 183 G CA -0.698 44.411 45.100 0.015 0.000 0.671 183 G HN 0.234 nan 8.290 nan 0.000 0.485 184 R N 1.129 121.636 120.500 0.013 0.000 3.657 184 R HA 0.500 4.840 4.340 -0.000 0.000 0.220 184 R C 1.113 177.410 176.300 -0.005 0.000 1.548 184 R CA 0.109 56.221 56.100 0.020 0.000 1.465 184 R CB 0.809 31.112 30.300 0.005 0.000 1.330 184 R HN 0.311 nan 8.270 nan 0.000 0.707 185 K N 0.898 121.297 120.400 -0.003 0.000 2.128 185 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 185 K C -0.231 176.232 176.600 -0.228 0.000 1.050 185 K CA 0.883 57.078 56.287 -0.153 0.000 0.966 185 K CB 0.324 32.680 32.500 -0.240 0.000 0.759 185 K HN 0.252 nan 8.250 nan 0.000 0.454 186 Y N 0.088 120.384 120.300 -0.008 0.000 2.568 186 Y HA 0.371 4.921 4.550 -0.000 0.000 0.327 186 Y C -0.201 175.695 175.900 -0.008 0.000 1.163 186 Y CA -0.924 57.172 58.100 -0.007 0.000 1.219 186 Y CB 1.405 39.862 38.460 -0.006 0.000 1.308 186 Y HN -0.009 nan 8.280 nan 0.000 0.503 187 R N 0.761 121.374 120.500 0.189 0.000 2.594 187 R HA 0.634 4.974 4.340 -0.000 0.000 0.265 187 R C -2.029 174.318 176.300 0.079 0.000 1.070 187 R CA -0.986 55.171 56.100 0.094 0.000 0.909 187 R CB 1.512 31.842 30.300 0.050 0.000 1.243 187 R HN 0.816 nan 8.270 nan 0.000 0.455 188 R N 1.834 122.361 120.500 0.044 0.000 2.725 188 R HA 0.668 5.008 4.340 -0.000 0.000 0.277 188 R C -2.651 173.653 176.300 0.008 0.000 0.987 188 R CA -2.113 54.002 56.100 0.025 0.000 0.901 188 R CB 1.657 31.966 30.300 0.015 0.000 1.207 188 R HN 0.472 nan 8.270 nan 0.000 0.463 189 P HA 0.069 nan 4.420 nan 0.000 0.268 189 P C -0.764 176.523 177.300 -0.020 0.000 1.205 189 P CA -0.078 63.007 63.100 -0.025 0.000 0.771 189 P CB 0.798 32.474 31.700 -0.040 0.000 0.858 190 A N 2.296 125.097 122.820 -0.030 0.000 2.401 190 A HA 0.474 4.794 4.320 -0.000 0.000 0.259 190 A C 0.934 178.526 177.584 0.013 0.000 1.103 190 A CA 0.373 52.408 52.037 -0.003 0.000 0.789 190 A CB -0.112 18.886 19.000 -0.003 0.000 1.035 190 A HN 0.618 nan 8.150 nan 0.000 0.491 191 S N 2.596 118.338 115.700 0.071 0.000 4.359 191 S HA 0.588 5.058 4.470 -0.000 0.000 0.202 191 S C 0.224 174.891 174.600 0.113 0.000 1.078 191 S CA -0.458 57.819 58.200 0.128 0.000 1.776 191 S CB -0.452 62.797 63.200 0.082 0.000 0.891 191 S HN 0.562 nan 8.310 nan 0.000 0.780 192 I N 2.079 122.663 120.570 0.023 0.000 2.519 192 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 192 I C -0.828 175.228 176.117 -0.103 0.000 1.047 192 I CA -0.545 60.661 61.300 -0.156 0.000 1.381 192 I CB 1.197 39.021 38.000 -0.293 0.000 1.417 192 I HN 0.396 nan 8.210 nan 0.000 0.540 193 L N 7.090 128.164 121.223 -0.247 0.000 2.305 193 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 193 L C -1.261 175.441 176.870 -0.280 0.000 1.013 193 L CA 0.124 54.879 54.840 -0.142 0.000 0.819 193 L CB 0.760 42.716 42.059 -0.171 0.000 1.227 193 L HN 0.220 nan 8.230 nan 0.000 0.417 194 F N 5.333 125.223 119.950 -0.102 0.000 2.334 194 F HA 0.441 4.968 4.527 -0.000 0.000 0.367 194 F C 0.033 175.778 175.800 -0.092 0.000 1.115 194 F CA -0.590 57.363 58.000 -0.079 0.000 1.116 194 F CB 1.371 40.419 39.000 0.081 0.000 1.230 194 F HN 0.102 nan 8.300 nan 0.000 0.484 195 V N 3.714 123.569 119.914 -0.099 0.000 2.364 195 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 195 V C 0.370 176.507 176.094 0.071 0.000 1.036 195 V CA -0.479 61.761 62.300 -0.100 0.000 0.880 195 V CB 1.085 32.666 31.823 -0.404 0.000 0.991 195 V HN 0.891 nan 8.190 nan 0.000 0.460 196 T N 1.401 116.038 114.554 0.138 0.000 2.855 196 T HA 0.430 4.780 4.350 -0.000 0.000 0.275 196 T C 0.864 175.651 174.700 0.144 0.000 1.022 196 T CA 0.181 62.390 62.100 0.182 0.000 0.977 196 T CB 1.762 70.744 68.868 0.190 0.000 1.559 196 T HN 0.416 nan 8.240 nan 0.000 0.600 197 S N -1.486 114.291 115.700 0.127 0.000 2.818 197 S HA 0.162 4.632 4.470 -0.000 0.000 0.251 197 S C 0.882 175.527 174.600 0.074 0.000 1.083 197 S CA 0.070 58.332 58.200 0.103 0.000 0.871 197 S CB -0.140 63.122 63.200 0.103 0.000 0.831 197 S HN 0.659 nan 8.310 nan 0.000 0.470 198 D N 1.005 121.444 120.400 0.065 0.000 2.468 198 D HA 0.259 4.899 4.640 -0.000 0.000 0.243 198 D C 0.183 176.504 176.300 0.035 0.000 0.994 198 D CA 0.669 54.696 54.000 0.045 0.000 0.932 198 D CB 0.296 41.118 40.800 0.036 0.000 1.078 198 D HN 0.426 nan 8.370 nan 0.000 0.473 199 E N 0.267 120.486 120.200 0.033 0.000 2.314 199 E HA 0.379 4.729 4.350 -0.000 0.000 0.272 199 E C -2.652 173.963 176.600 0.025 0.000 0.884 199 E CA -1.978 54.434 56.400 0.019 0.000 0.753 199 E CB 3.078 32.779 29.700 0.001 0.000 1.213 199 E HN -0.179 nan 8.360 nan 0.000 0.432 200 P HA -0.053 nan 4.420 nan 0.000 0.267 200 P C -0.523 176.775 177.300 -0.003 0.000 1.200 200 P CA 0.004 63.120 63.100 0.028 0.000 0.772 200 P CB 0.569 32.280 31.700 0.018 0.000 0.855 201 S N 1.584 117.287 115.700 0.004 0.000 2.519 201 S HA 0.002 4.472 4.470 -0.000 0.000 0.310 201 S C 1.056 175.574 174.600 -0.137 0.000 1.201 201 S CA 0.034 58.178 58.200 -0.093 0.000 1.179 201 S CB -0.961 62.182 63.200 -0.095 0.000 1.104 201 S HN 0.377 nan 8.310 nan 0.000 0.527 202 T N 4.455 118.931 114.554 -0.130 0.000 2.962 202 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 202 T C 1.928 176.540 174.700 -0.146 0.000 1.088 202 T CA 1.018 63.050 62.100 -0.113 0.000 1.127 202 T CB -0.124 68.688 68.868 -0.092 0.000 0.883 202 T HN 0.700 nan 8.240 nan 0.000 0.493 203 A N 0.779 123.474 122.820 -0.209 0.000 2.021 203 A HA 0.567 4.887 4.320 -0.000 0.000 0.216 203 A C 2.423 179.851 177.584 -0.259 0.000 1.163 203 A CA 1.046 52.945 52.037 -0.230 0.000 0.676 203 A CB -0.493 18.327 19.000 -0.300 0.000 0.818 203 A HN 0.488 nan 8.150 nan 0.000 0.453 204 A N 0.693 123.299 122.820 -0.356 0.000 1.973 204 A HA 0.081 4.401 4.320 -0.000 0.000 0.210 204 A C 2.003 179.393 177.584 -0.323 0.000 1.200 204 A CA 0.782 52.508 52.037 -0.518 0.000 0.707 204 A CB -0.426 17.825 19.000 -1.248 0.000 0.862 204 A HN 0.575 nan 8.150 nan 0.000 0.461 205 R N 0.088 120.458 120.500 -0.215 0.000 2.372 205 R HA -0.207 4.133 4.340 -0.000 0.000 0.254 205 R C 1.103 177.366 176.300 -0.062 0.000 1.202 205 R CA 1.989 58.029 56.100 -0.099 0.000 1.042 205 R CB -0.743 29.515 30.300 -0.069 0.000 0.863 205 R HN 0.427 nan 8.270 nan 0.000 0.488 206 N N -0.152 118.505 118.700 -0.072 0.000 2.299 206 N HA 0.162 4.901 4.740 -0.000 0.000 0.187 206 N C -0.312 175.186 175.510 -0.020 0.000 1.099 206 N CA -0.100 52.925 53.050 -0.042 0.000 0.867 206 N CB 0.307 38.767 38.487 -0.046 0.000 0.974 206 N HN 0.135 nan 8.380 nan 0.000 0.477 207 L N 1.183 122.398 121.223 -0.013 0.000 2.416 207 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 207 L C 0.512 177.410 176.870 0.047 0.000 1.161 207 L CA -0.799 54.064 54.840 0.038 0.000 0.845 207 L CB 0.556 42.666 42.059 0.086 0.000 1.119 207 L HN 0.080 nan 8.230 nan 0.000 0.464 208 A N 3.471 126.314 122.820 0.039 0.000 2.519 208 A HA 0.264 4.584 4.320 -0.000 0.000 0.275 208 A C 1.405 179.009 177.584 0.033 0.000 1.082 208 A CA 0.830 52.880 52.037 0.022 0.000 0.841 208 A CB -1.062 17.942 19.000 0.007 0.000 0.984 208 A HN 1.194 nan 8.150 nan 0.000 0.531 209 G N 1.307 110.124 108.800 0.028 0.000 2.205 209 G HA2 0.076 4.036 3.960 -0.000 0.000 0.261 209 G HA3 0.076 4.036 3.960 -0.000 0.000 0.261 209 G C 0.638 175.574 174.900 0.061 0.000 0.980 209 G CA 0.518 45.639 45.100 0.035 0.000 0.632 209 G HN 2.308 nan 8.290 nan 0.000 0.533 210 A N 0.697 123.572 122.820 0.093 0.000 2.451 210 A HA 0.514 4.834 4.320 -0.000 0.000 0.266 210 A C 0.247 177.905 177.584 0.123 0.000 1.119 210 A CA 0.341 52.472 52.037 0.156 0.000 0.786 210 A CB 0.240 19.402 19.000 0.270 0.000 1.061 210 A HN 0.359 nan 8.150 nan 0.000 0.503 211 D N 1.004 121.477 120.400 0.122 0.000 2.229 211 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 211 D C -0.272 176.105 176.300 0.128 0.000 1.027 211 D CA 0.026 54.078 54.000 0.085 0.000 0.923 211 D CB 2.042 42.872 40.800 0.049 0.000 1.174 211 D HN 0.443 nan 8.370 nan 0.000 0.443 212 V N -1.853 118.112 119.914 0.087 0.000 2.680 212 V HA 0.949 5.069 4.120 -0.000 0.000 0.309 212 V C -0.463 175.667 176.094 0.060 0.000 1.052 212 V CA -0.671 61.691 62.300 0.103 0.000 0.908 212 V CB 1.296 33.158 31.823 0.065 0.000 1.001 212 V HN 0.717 nan 8.190 nan 0.000 0.431 213 A N 2.547 125.403 122.820 0.060 0.000 2.552 213 A HA 0.986 5.306 4.320 -0.000 0.000 0.288 213 A C -0.369 177.241 177.584 0.043 0.000 1.193 213 A CA -0.679 51.377 52.037 0.032 0.000 0.713 213 A CB 1.923 20.922 19.000 -0.001 0.000 1.305 213 A HN 0.974 nan 8.150 nan 0.000 0.424 214 T N 0.314 114.892 114.554 0.041 0.000 2.916 214 T HA 0.532 4.882 4.350 -0.000 0.000 0.298 214 T C 0.921 175.661 174.700 0.067 0.000 1.031 214 T CA 0.273 62.409 62.100 0.060 0.000 0.993 214 T CB 1.655 70.556 68.868 0.055 0.000 1.045 214 T HN 1.446 nan 8.240 nan 0.000 0.454 215 A N 1.773 124.653 122.820 0.101 0.000 2.186 215 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 215 A C 2.136 179.775 177.584 0.092 0.000 1.159 215 A CA 1.881 53.994 52.037 0.127 0.000 0.680 215 A CB -0.693 18.415 19.000 0.180 0.000 0.787 215 A HN 0.819 nan 8.150 nan 0.000 0.467 216 S N -0.258 115.483 115.700 0.069 0.000 2.478 216 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 216 S C 1.112 175.737 174.600 0.042 0.000 1.008 216 S CA 0.717 58.948 58.200 0.052 0.000 0.928 216 S CB -0.138 63.088 63.200 0.044 0.000 0.781 216 S HN 0.869 nan 8.310 nan 0.000 0.518 217 E N 0.208 120.432 120.200 0.040 0.000 2.789 217 E HA 0.323 4.673 4.350 -0.000 0.000 0.217 217 E C -0.249 176.367 176.600 0.026 0.000 0.970 217 E CA -0.375 56.043 56.400 0.030 0.000 1.201 217 E CB 0.306 30.020 29.700 0.025 0.000 1.069 217 E HN 0.184 nan 8.360 nan 0.000 0.499 218 V N 3.461 123.394 119.914 0.032 0.000 2.434 218 V HA 0.043 4.162 4.120 -0.000 0.000 0.281 218 V C -0.482 175.621 176.094 0.014 0.000 1.005 218 V CA 0.009 62.320 62.300 0.019 0.000 1.089 218 V CB -0.694 31.138 31.823 0.014 0.000 0.978 218 V HN 0.488 nan 8.190 nan 0.000 0.474 219 N N 3.864 122.567 118.700 0.006 0.000 2.478 219 N HA 0.346 5.085 4.740 -0.000 0.000 0.275 219 N C 0.867 176.375 175.510 -0.004 0.000 1.221 219 N CA -0.036 53.016 53.050 0.003 0.000 0.979 219 N CB 0.490 38.980 38.487 0.004 0.000 1.202 219 N HN 0.419 nan 8.380 nan 0.000 0.564 220 T N -0.711 113.840 114.554 -0.006 0.000 2.737 220 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 220 T C 1.133 175.828 174.700 -0.008 0.000 1.040 220 T CA 1.568 63.662 62.100 -0.010 0.000 1.142 220 T CB -0.368 68.495 68.868 -0.009 0.000 0.861 220 T HN 0.566 nan 8.240 nan 0.000 0.456 221 E N 0.687 120.885 120.200 -0.004 0.000 2.106 221 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 221 E C 1.959 178.557 176.600 -0.003 0.000 0.984 221 E CA 1.102 57.501 56.400 -0.002 0.000 0.806 221 E CB -0.056 29.645 29.700 0.002 0.000 0.750 221 E HN 0.572 nan 8.360 nan 0.000 0.458 222 D N 0.585 120.981 120.400 -0.007 0.000 2.103 222 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 222 D C 1.972 178.256 176.300 -0.027 0.000 0.978 222 D CA 0.597 54.589 54.000 -0.015 0.000 0.829 222 D CB -0.091 40.697 40.800 -0.020 0.000 0.981 222 D HN 0.098 nan 8.370 nan 0.000 0.464 223 L N 0.483 121.689 121.223 -0.028 0.000 2.093 223 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 223 L C 1.026 177.885 176.870 -0.019 0.000 1.085 223 L CA 0.820 55.641 54.840 -0.032 0.000 0.755 223 L CB -0.982 41.060 42.059 -0.028 0.000 0.904 223 L HN -0.084 nan 8.230 nan 0.000 0.435 224 A N 0.566 123.380 122.820 -0.010 0.000 2.943 224 A HA 0.517 4.837 4.320 -0.000 0.000 0.327 224 A C -2.440 175.144 177.584 0.001 0.000 1.141 224 A CA -0.952 51.084 52.037 -0.001 0.000 0.773 224 A CB 0.244 19.241 19.000 -0.005 0.000 1.143 224 A HN -0.071 nan 8.150 nan 0.000 0.463 225 P HA 0.264 nan 4.420 nan 0.000 0.270 225 P C 0.934 178.233 177.300 -0.002 0.000 1.242 225 P CA 1.572 64.674 63.100 0.003 0.000 0.768 225 P CB 0.743 32.447 31.700 0.006 0.000 0.820 226 G N 3.227 112.026 108.800 -0.002 0.000 2.132 226 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.234 226 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.234 226 G C 0.799 175.697 174.900 -0.003 0.000 0.989 226 G CA 0.244 45.342 45.100 -0.003 0.000 0.676 226 G HN 0.938 nan 8.290 nan 0.000 0.522 227 G N -1.471 107.328 108.800 -0.002 0.000 2.179 227 G HA2 0.167 4.127 3.960 -0.000 0.000 0.260 227 G HA3 0.167 4.127 3.960 -0.000 0.000 0.260 227 G C 0.778 175.677 174.900 -0.002 0.000 0.977 227 G CA 1.255 46.354 45.100 -0.002 0.000 0.641 227 G HN 2.337 nan 8.290 nan 0.000 0.533 228 A N 1.246 124.065 122.820 -0.002 0.000 2.310 228 A HA 0.725 5.045 4.320 -0.000 0.000 0.300 228 A C -1.717 175.872 177.584 0.007 0.000 1.269 228 A CA -1.058 50.979 52.037 -0.000 0.000 0.909 228 A CB 0.675 19.670 19.000 -0.008 0.000 1.144 228 A HN 0.192 nan 8.150 nan 0.000 0.540 229 P HA 0.438 nan 4.420 nan 0.000 0.274 229 P C 0.594 177.911 177.300 0.029 0.000 1.237 229 P CA 0.888 63.996 63.100 0.013 0.000 0.793 229 P CB 0.848 32.552 31.700 0.007 0.000 0.977 230 G N 0.446 109.262 108.800 0.025 0.000 2.600 230 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.251 230 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.251 230 G C -0.213 174.707 174.900 0.034 0.000 1.142 230 G CA -0.673 44.445 45.100 0.030 0.000 0.994 230 G HN 0.656 nan 8.290 nan 0.000 0.511 231 R N 0.106 120.602 120.500 -0.006 0.000 2.308 231 R HA 0.449 4.789 4.340 -0.000 0.000 0.305 231 R C 0.624 176.725 176.300 -0.332 0.000 1.053 231 R CA -1.030 55.029 56.100 -0.067 0.000 0.957 231 R CB 0.404 30.692 30.300 -0.022 0.000 1.022 231 R HN 0.339 nan 8.270 nan 0.000 0.461 232 L N 5.256 126.002 121.223 -0.796 0.000 2.449 232 L HA 0.075 4.415 4.340 -0.000 0.000 0.266 232 L C -0.624 175.956 176.870 -0.483 0.000 1.321 232 L CA 0.941 55.341 54.840 -0.734 0.000 1.194 232 L CB -0.455 40.946 42.059 -1.098 0.000 1.384 232 L HN 0.600 nan 8.230 nan 0.000 0.438 233 T N 2.002 116.357 114.554 -0.331 0.000 2.849 233 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 233 T C -0.425 174.066 174.700 -0.348 0.000 1.004 233 T CA -0.345 61.533 62.100 -0.370 0.000 1.021 233 T CB 1.947 70.591 68.868 -0.374 0.000 1.013 233 T HN 0.293 nan 8.240 nan 0.000 0.527 234 V N 2.846 122.471 119.914 -0.482 0.000 2.488 234 V HA 0.592 4.712 4.120 -0.000 0.000 0.293 234 V C -1.574 174.348 176.094 -0.286 0.000 1.027 234 V CA -0.801 61.283 62.300 -0.361 0.000 0.862 234 V CB 0.138 31.611 31.823 -0.583 0.000 1.008 234 V HN 0.734 nan 8.190 nan 0.000 0.428 235 F N 3.264 123.142 119.950 -0.120 0.000 2.408 235 F HA 0.655 5.182 4.527 -0.000 0.000 0.325 235 F C 1.009 176.785 175.800 -0.041 0.000 1.082 235 F CA -0.240 57.735 58.000 -0.041 0.000 1.032 235 F CB 1.843 40.842 39.000 -0.001 0.000 1.259 235 F HN 0.384 nan 8.300 nan 0.000 0.503 236 T N 0.196 114.904 114.554 0.258 0.000 2.902 236 T HA 0.115 4.465 4.350 -0.000 0.000 0.283 236 T C 1.026 175.819 174.700 0.155 0.000 1.009 236 T CA -0.438 61.771 62.100 0.182 0.000 1.051 236 T CB 1.300 70.296 68.868 0.214 0.000 0.999 236 T HN 0.770 nan 8.240 nan 0.000 0.474 237 E N 1.895 122.155 120.200 0.101 0.000 2.147 237 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 237 E C 1.646 178.276 176.600 0.050 0.000 1.005 237 E CA 1.542 57.973 56.400 0.052 0.000 0.810 237 E CB 0.051 29.773 29.700 0.036 0.000 0.736 237 E HN 0.527 nan 8.360 nan 0.000 0.460 238 S N -0.651 115.095 115.700 0.076 0.000 2.496 238 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 238 S C 1.619 176.277 174.600 0.096 0.000 0.996 238 S CA 0.498 58.741 58.200 0.071 0.000 0.927 238 S CB 0.263 63.505 63.200 0.071 0.000 0.774 238 S HN 0.444 nan 8.310 nan 0.000 0.524 239 A N 1.347 124.255 122.820 0.148 0.000 1.874 239 A HA 0.180 4.500 4.320 -0.000 0.000 0.214 239 A C 1.955 179.664 177.584 0.208 0.000 1.189 239 A CA 0.647 52.820 52.037 0.226 0.000 0.615 239 A CB -0.683 18.519 19.000 0.336 0.000 0.830 239 A HN 0.432 nan 8.150 nan 0.000 0.443 240 L N -0.720 120.559 121.223 0.094 0.000 2.187 240 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 240 L C 2.795 179.606 176.870 -0.097 0.000 1.100 240 L CA 1.219 55.946 54.840 -0.188 0.000 0.765 240 L CB -0.290 41.597 42.059 -0.286 0.000 0.904 240 L HN 0.495 nan 8.230 nan 0.000 0.437 241 A N -1.062 121.747 122.820 -0.019 0.000 1.911 241 A HA -0.174 4.146 4.320 -0.000 0.000 0.212 241 A C 2.161 179.763 177.584 0.030 0.000 1.189 241 A CA 0.908 52.942 52.037 -0.005 0.000 0.639 241 A CB -0.310 18.691 19.000 0.001 0.000 0.839 241 A HN 0.394 nan 8.150 nan 0.000 0.449 242 E N -0.276 119.959 120.200 0.057 0.000 2.204 242 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 242 E C 1.617 178.268 176.600 0.085 0.000 0.989 242 E CA 0.924 57.365 56.400 0.069 0.000 0.824 242 E CB 0.003 29.751 29.700 0.080 0.000 0.756 242 E HN 0.278 nan 8.360 nan 0.000 0.477 243 V N 0.443 120.427 119.914 0.116 0.000 2.970 243 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 243 V C 2.006 178.161 176.094 0.103 0.000 1.100 243 V CA 1.366 63.752 62.300 0.144 0.000 1.122 243 V CB -0.180 31.803 31.823 0.266 0.000 0.721 243 V HN 0.393 nan 8.190 nan 0.000 0.483 244 A N -0.343 122.526 122.820 0.082 0.000 1.930 244 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 244 A C 1.533 179.145 177.584 0.046 0.000 1.175 244 A CA 1.158 53.236 52.037 0.069 0.000 0.627 244 A CB -0.261 18.768 19.000 0.049 0.000 0.815 244 A HN 0.651 nan 8.150 nan 0.000 0.443 245 E N 0.436 120.660 120.200 0.041 0.000 2.232 245 E HA 0.215 4.565 4.350 -0.000 0.000 0.296 245 E C -0.180 176.438 176.600 0.030 0.000 1.372 245 E CA -0.243 56.176 56.400 0.031 0.000 1.527 245 E CB 0.295 30.012 29.700 0.027 0.000 1.424 245 E HN 0.259 nan 8.360 nan 0.000 0.485 246 R N 0.000 120.516 120.500 0.027 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.114 56.100 0.023 0.000 0.921 246 R CB 0.000 30.319 30.300 0.032 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535