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 2uum_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GNAYTSTRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI ASYFDRACAA VS 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 0.000 175.975 176.300 -0.541 0.000 1.140 1 M CA 0.000 55.048 55.300 -0.420 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.166 0.000 1.302 2 F N 0.912 120.876 119.950 0.022 0.000 2.522 2 F HA 0.697 5.224 4.527 0.000 0.000 0.324 2 F C -0.103 175.718 175.800 0.036 0.000 1.077 2 F CA -0.279 57.740 58.000 0.032 0.000 0.944 2 F CB 1.439 40.456 39.000 0.028 0.000 1.175 2 F HN 0.770 nan 8.300 nan 0.000 0.468 3 D N 0.550 121.102 120.400 0.254 0.000 2.440 3 D HA 0.520 5.160 4.640 -0.000 0.000 0.258 3 D C 0.909 177.279 176.300 0.117 0.000 1.092 3 D CA -0.591 53.508 54.000 0.165 0.000 1.016 3 D CB 0.790 41.691 40.800 0.169 0.000 1.141 3 D HN 0.533 nan 8.370 nan 0.000 0.552 4 A N -0.368 122.431 122.820 -0.034 0.000 1.948 4 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 4 A C 1.904 179.372 177.584 -0.193 0.000 1.177 4 A CA 1.224 53.157 52.037 -0.173 0.000 0.636 4 A CB -1.144 17.650 19.000 -0.343 0.000 0.815 4 A HN 0.574 nan 8.150 nan 0.000 0.449 5 F N 0.438 120.398 119.950 0.017 0.000 2.098 5 F HA -0.126 4.401 4.527 -0.000 0.000 0.294 5 F C 3.014 178.822 175.800 0.015 0.000 1.107 5 F CA 1.767 59.773 58.000 0.009 0.000 1.234 5 F CB -0.809 38.197 39.000 0.010 0.000 1.002 5 F HN 0.331 nan 8.300 nan 0.000 0.472 6 T N -1.797 112.917 114.554 0.267 0.000 2.951 6 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 6 T C 1.816 176.554 174.700 0.063 0.000 1.073 6 T CA 1.030 63.258 62.100 0.213 0.000 1.134 6 T CB -0.247 68.802 68.868 0.302 0.000 0.884 6 T HN -0.024 nan 8.240 nan 0.000 0.479 7 K N 1.677 122.068 120.400 -0.016 0.000 2.020 7 K HA -0.063 4.257 4.320 -0.000 0.000 0.212 7 K C 2.055 178.482 176.600 -0.289 0.000 1.050 7 K CA 1.798 57.860 56.287 -0.375 0.000 0.929 7 K CB -1.164 31.226 32.500 -0.184 0.000 0.714 7 K HN 0.327 nan 8.250 nan 0.000 0.443 8 V N -0.031 119.810 119.914 -0.121 0.000 2.307 8 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 8 V C 2.372 178.428 176.094 -0.063 0.000 1.045 8 V CA 1.705 63.956 62.300 -0.081 0.000 1.024 8 V CB -0.384 31.422 31.823 -0.030 0.000 0.651 8 V HN 0.172 nan 8.190 nan 0.000 0.449 9 V N 0.874 120.776 119.914 -0.019 0.000 2.287 9 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 9 V C 2.821 178.898 176.094 -0.028 0.000 1.053 9 V CA 2.563 64.864 62.300 0.002 0.000 1.027 9 V CB -0.919 30.934 31.823 0.049 0.000 0.646 9 V HN 0.766 nan 8.190 nan 0.000 0.447 10 S N -0.553 115.101 115.700 -0.076 0.000 2.383 10 S HA -0.324 4.146 4.470 -0.000 0.000 0.229 10 S C 1.942 176.481 174.600 -0.102 0.000 1.030 10 S CA 2.054 60.203 58.200 -0.086 0.000 1.002 10 S CB -0.439 62.648 63.200 -0.189 0.000 0.829 10 S HN 0.707 nan 8.310 nan 0.000 0.467 11 Q N 0.708 120.421 119.800 -0.145 0.000 2.119 11 Q HA 0.105 4.445 4.340 -0.000 0.000 0.201 11 Q C 2.657 178.624 176.000 -0.055 0.000 0.972 11 Q CA 1.373 57.115 55.803 -0.101 0.000 0.847 11 Q CB -0.514 28.157 28.738 -0.112 0.000 0.903 11 Q HN 0.788 nan 8.270 nan 0.000 0.433 12 A N 1.059 123.853 122.820 -0.044 0.000 1.902 12 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 12 A C 1.683 179.259 177.584 -0.014 0.000 1.181 12 A CA 1.910 53.933 52.037 -0.022 0.000 0.623 12 A CB -0.619 18.373 19.000 -0.013 0.000 0.818 12 A HN 0.409 nan 8.150 nan 0.000 0.443 13 D N -0.622 119.771 120.400 -0.011 0.000 2.117 13 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 13 D C 2.112 178.412 176.300 -0.000 0.000 0.982 13 D CA 2.182 56.183 54.000 0.000 0.000 0.828 13 D CB -0.138 40.669 40.800 0.011 0.000 0.967 13 D HN 0.482 nan 8.370 nan 0.000 0.464 14 T N -2.498 112.053 114.554 -0.006 0.000 3.007 14 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 14 T C 1.824 176.521 174.700 -0.004 0.000 1.107 14 T CA 0.500 62.599 62.100 -0.002 0.000 1.118 14 T CB -0.214 68.651 68.868 -0.004 0.000 0.889 14 T HN 0.096 nan 8.240 nan 0.000 0.506 15 R N 0.313 120.809 120.500 -0.008 0.000 2.300 15 R HA 0.303 4.643 4.340 -0.000 0.000 0.199 15 R C 1.859 178.157 176.300 -0.003 0.000 0.920 15 R CA 0.383 56.479 56.100 -0.007 0.000 1.046 15 R CB -0.016 30.278 30.300 -0.010 0.000 0.984 15 R HN 0.549 nan 8.270 nan 0.000 0.493 16 G N 1.914 110.713 108.800 -0.002 0.000 2.179 16 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 16 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 16 G C -0.188 174.712 174.900 -0.000 0.000 1.010 16 G CA 0.469 45.570 45.100 0.000 0.000 0.736 16 G HN 0.381 nan 8.290 nan 0.000 0.513 17 E N -0.355 119.844 120.200 -0.002 0.000 2.222 17 E HA 0.664 5.014 4.350 -0.000 0.000 0.272 17 E C 1.132 177.731 176.600 -0.000 0.000 0.982 17 E CA -0.857 55.542 56.400 -0.002 0.000 0.842 17 E CB 0.685 30.382 29.700 -0.004 0.000 1.144 17 E HN 0.367 nan 8.360 nan 0.000 0.397 18 M N 1.970 121.571 119.600 0.001 0.000 2.283 18 M HA 0.304 4.784 4.480 -0.000 0.000 0.314 18 M C -0.082 176.220 176.300 0.003 0.000 1.153 18 M CA -0.588 54.714 55.300 0.003 0.000 1.084 18 M CB 0.330 32.932 32.600 0.003 0.000 1.468 18 M HN 0.270 nan 8.290 nan 0.000 0.474 19 L N 1.630 122.856 121.223 0.007 0.000 2.456 19 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 19 L C 0.932 177.805 176.870 0.005 0.000 1.189 19 L CA -0.355 54.489 54.840 0.007 0.000 0.846 19 L CB 0.390 42.459 42.059 0.016 0.000 1.111 19 L HN 0.885 nan 8.230 nan 0.000 0.475 20 S N -0.021 115.680 115.700 0.002 0.000 2.573 20 S HA 0.010 4.480 4.470 -0.000 0.000 0.277 20 S C 1.282 175.885 174.600 0.004 0.000 1.346 20 S CA -0.136 58.064 58.200 0.001 0.000 1.034 20 S CB 1.180 64.379 63.200 -0.002 0.000 0.879 20 S HN 0.807 nan 8.310 nan 0.000 0.528 21 T N -0.281 114.275 114.554 0.004 0.000 2.962 21 T HA -0.020 4.330 4.350 -0.000 0.000 0.270 21 T C 1.929 176.632 174.700 0.005 0.000 1.088 21 T CA 0.863 62.967 62.100 0.006 0.000 1.127 21 T CB -0.879 67.992 68.868 0.005 0.000 0.883 21 T HN 0.903 nan 8.240 nan 0.000 0.493 22 A N 2.011 124.832 122.820 0.002 0.000 1.873 22 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 22 A C 2.485 180.068 177.584 -0.001 0.000 1.193 22 A CA 1.955 53.991 52.037 -0.000 0.000 0.629 22 A CB -1.030 17.968 19.000 -0.003 0.000 0.826 22 A HN 0.648 nan 8.150 nan 0.000 0.447 23 Q N -0.631 119.169 119.800 -0.000 0.000 2.096 23 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 23 Q C 2.103 178.109 176.000 0.010 0.000 0.982 23 Q CA 1.716 57.519 55.803 -0.000 0.000 0.850 23 Q CB -0.366 28.372 28.738 -0.000 0.000 0.901 23 Q HN 0.761 nan 8.270 nan 0.000 0.422 24 I N 0.840 121.421 120.570 0.018 0.000 2.202 24 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 24 I C 1.543 177.678 176.117 0.030 0.000 1.091 24 I CA 0.980 62.300 61.300 0.033 0.000 1.368 24 I CB -0.362 37.656 38.000 0.031 0.000 1.058 24 I HN 0.165 nan 8.210 nan 0.000 0.410 25 D N 1.315 121.725 120.400 0.017 0.000 2.158 25 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 25 D C 2.221 178.524 176.300 0.005 0.000 0.995 25 D CA 1.575 55.582 54.000 0.012 0.000 0.846 25 D CB -0.200 40.603 40.800 0.006 0.000 0.941 25 D HN 0.359 nan 8.370 nan 0.000 0.456 26 A N 0.560 123.378 122.820 -0.003 0.000 1.883 26 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 26 A C 2.403 179.971 177.584 -0.027 0.000 1.186 26 A CA 1.075 53.101 52.037 -0.017 0.000 0.624 26 A CB -0.844 18.141 19.000 -0.024 0.000 0.822 26 A HN 0.226 nan 8.150 nan 0.000 0.444 27 L N -0.746 120.468 121.223 -0.015 0.000 2.046 27 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 27 L C 2.867 179.751 176.870 0.024 0.000 1.077 27 L CA 1.410 56.236 54.840 -0.024 0.000 0.747 27 L CB -0.501 41.591 42.059 0.054 0.000 0.896 27 L HN 0.328 nan 8.230 nan 0.000 0.432 28 S N -0.896 114.833 115.700 0.048 0.000 2.387 28 S HA -0.253 4.217 4.470 -0.000 0.000 0.230 28 S C 1.987 176.602 174.600 0.024 0.000 1.035 28 S CA 1.273 59.502 58.200 0.048 0.000 1.014 28 S CB -0.185 63.037 63.200 0.036 0.000 0.836 28 S HN 0.387 nan 8.310 nan 0.000 0.466 29 Q N 0.426 120.228 119.800 0.004 0.000 2.046 29 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 29 Q C 2.159 178.150 176.000 -0.016 0.000 0.975 29 Q CA 1.072 56.871 55.803 -0.006 0.000 0.836 29 Q CB -0.444 28.287 28.738 -0.012 0.000 0.896 29 Q HN 0.505 nan 8.270 nan 0.000 0.428 30 M N 0.105 119.681 119.600 -0.040 0.000 2.202 30 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 30 M C 1.891 178.166 176.300 -0.042 0.000 1.063 30 M CA 1.104 56.364 55.300 -0.066 0.000 1.097 30 M CB -0.037 32.480 32.600 -0.139 0.000 1.382 30 M HN 0.030 nan 8.290 nan 0.000 0.413 31 V N 0.608 120.521 119.914 -0.001 0.000 2.358 31 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 31 V C 2.591 178.701 176.094 0.025 0.000 1.047 31 V CA 1.793 64.120 62.300 0.045 0.000 1.035 31 V CB -1.213 30.670 31.823 0.101 0.000 0.658 31 V HN 0.625 nan 8.190 nan 0.000 0.452 32 A N -0.877 121.953 122.820 0.017 0.000 2.121 32 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 32 A C 1.859 179.448 177.584 0.008 0.000 1.154 32 A CA 1.265 53.309 52.037 0.013 0.000 0.679 32 A CB -0.280 18.726 19.000 0.010 0.000 0.795 32 A HN 0.637 nan 8.150 nan 0.000 0.458 33 E N -0.245 119.956 120.200 0.001 0.000 2.558 33 E HA 0.031 4.381 4.350 -0.000 0.000 0.205 33 E C 1.337 177.938 176.600 0.000 0.000 1.006 33 E CA 0.474 56.874 56.400 0.000 0.000 0.961 33 E CB 0.272 29.969 29.700 -0.005 0.000 1.044 33 E HN 0.730 nan 8.360 nan 0.000 0.465 34 S N -0.010 115.691 115.700 0.001 0.000 2.436 34 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 34 S C 1.554 176.158 174.600 0.006 0.000 1.014 34 S CA 0.586 58.783 58.200 -0.006 0.000 0.950 34 S CB -0.243 62.954 63.200 -0.005 0.000 0.784 34 S HN 0.243 nan 8.310 nan 0.000 0.504 35 N N 1.944 120.653 118.700 0.015 0.000 2.069 35 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 35 N C 1.805 177.332 175.510 0.028 0.000 1.031 35 N CA 1.567 54.631 53.050 0.023 0.000 0.852 35 N CB -0.181 38.319 38.487 0.022 0.000 1.018 35 N HN 0.504 nan 8.380 nan 0.000 0.423 36 K N 0.940 121.354 120.400 0.024 0.000 2.009 36 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 36 K C 2.131 178.754 176.600 0.038 0.000 1.049 36 K CA 0.906 57.210 56.287 0.028 0.000 0.929 36 K CB -0.215 32.298 32.500 0.022 0.000 0.714 36 K HN 0.159 nan 8.250 nan 0.000 0.440 37 R N 1.401 121.921 120.500 0.032 0.000 2.112 37 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 37 R C 2.277 178.620 176.300 0.072 0.000 1.137 37 R CA 1.650 57.777 56.100 0.045 0.000 0.944 37 R CB -0.402 29.904 30.300 0.010 0.000 0.857 37 R HN 0.146 nan 8.270 nan 0.000 0.435 38 L N 0.390 121.651 121.223 0.064 0.000 2.056 38 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 38 L C 2.220 179.151 176.870 0.102 0.000 1.078 38 L CA 1.234 56.137 54.840 0.105 0.000 0.749 38 L CB -0.601 41.513 42.059 0.092 0.000 0.901 38 L HN 0.285 nan 8.230 nan 0.000 0.433 39 D N -0.018 120.425 120.400 0.073 0.000 2.133 39 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 39 D C 2.227 178.570 176.300 0.072 0.000 1.001 39 D CA 2.024 56.062 54.000 0.064 0.000 0.844 39 D CB -0.225 40.604 40.800 0.048 0.000 0.944 39 D HN 0.343 nan 8.370 nan 0.000 0.447 40 V N -0.722 119.241 119.914 0.081 0.000 2.358 40 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 40 V C 2.393 178.551 176.094 0.106 0.000 1.047 40 V CA 1.347 63.701 62.300 0.091 0.000 1.035 40 V CB -0.807 31.076 31.823 0.099 0.000 0.658 40 V HN 0.026 nan 8.190 nan 0.000 0.452 41 V N 1.793 121.784 119.914 0.128 0.000 2.261 41 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 41 V C 2.719 178.870 176.094 0.095 0.000 1.047 41 V CA 2.852 65.235 62.300 0.138 0.000 1.015 41 V CB -1.320 30.635 31.823 0.221 0.000 0.642 41 V HN 0.757 nan 8.190 nan 0.000 0.446 42 N N 0.202 118.957 118.700 0.091 0.000 2.094 42 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 42 N C 1.952 177.491 175.510 0.049 0.000 1.023 42 N CA 1.843 54.930 53.050 0.062 0.000 0.857 42 N CB -0.193 38.330 38.487 0.060 0.000 1.013 42 N HN 0.407 nan 8.380 nan 0.000 0.426 43 R N -0.221 120.311 120.500 0.054 0.000 2.066 43 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 43 R C 2.331 178.659 176.300 0.047 0.000 1.131 43 R CA 1.395 57.523 56.100 0.045 0.000 0.955 43 R CB -0.404 29.924 30.300 0.046 0.000 0.851 43 R HN 0.311 nan 8.270 nan 0.000 0.432 44 I N 0.311 120.919 120.570 0.063 0.000 2.099 44 I HA -0.313 3.857 4.170 -0.000 0.000 0.239 44 I C 2.211 178.354 176.117 0.043 0.000 1.066 44 I CA 1.620 62.962 61.300 0.071 0.000 1.324 44 I CB -0.612 37.453 38.000 0.109 0.000 1.037 44 I HN 0.207 nan 8.210 nan 0.000 0.401 45 T N 0.113 114.684 114.554 0.028 0.000 2.653 45 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 45 T C 1.955 176.658 174.700 0.005 0.000 1.035 45 T CA 2.016 64.118 62.100 0.003 0.000 1.154 45 T CB -0.321 68.545 68.868 -0.005 0.000 0.862 45 T HN 0.263 nan 8.240 nan 0.000 0.441 46 S N 1.176 116.884 115.700 0.015 0.000 2.547 46 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 46 S C 1.177 175.784 174.600 0.011 0.000 0.980 46 S CA 0.636 58.843 58.200 0.012 0.000 0.941 46 S CB -0.256 62.954 63.200 0.017 0.000 0.763 46 S HN 0.559 nan 8.310 nan 0.000 0.532 47 N N -0.078 118.631 118.700 0.015 0.000 2.299 47 N HA 0.384 5.124 4.740 -0.000 0.000 0.246 47 N C 1.087 176.604 175.510 0.013 0.000 1.254 47 N CA 0.256 53.314 53.050 0.013 0.000 0.879 47 N CB 0.505 39.001 38.487 0.016 0.000 1.214 47 N HN 0.212 nan 8.380 nan 0.000 0.510 48 A N 0.548 123.374 122.820 0.009 0.000 1.883 48 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 48 A C 2.212 179.800 177.584 0.006 0.000 1.186 48 A CA 2.190 54.230 52.037 0.006 0.000 0.624 48 A CB -0.645 18.348 19.000 -0.012 0.000 0.822 48 A HN 0.398 nan 8.150 nan 0.000 0.444 49 S N -0.535 115.167 115.700 0.003 0.000 2.436 49 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 49 S C 1.898 176.502 174.600 0.007 0.000 1.014 49 S CA 1.599 59.802 58.200 0.006 0.000 0.950 49 S CB -1.134 62.069 63.200 0.005 0.000 0.784 49 S HN 0.799 nan 8.310 nan 0.000 0.504 50 T N 0.794 115.351 114.554 0.006 0.000 2.942 50 T HA 0.176 4.526 4.350 -0.000 0.000 0.265 50 T C 1.772 176.472 174.700 -0.001 0.000 1.062 50 T CA 0.601 62.703 62.100 0.003 0.000 1.139 50 T CB -0.763 68.106 68.868 0.002 0.000 0.883 50 T HN 0.360 nan 8.240 nan 0.000 0.468 51 I N 1.025 121.597 120.570 0.004 0.000 2.127 51 I HA -0.169 4.001 4.170 -0.000 0.000 0.241 51 I C 2.722 178.837 176.117 -0.003 0.000 1.075 51 I CA 1.143 62.444 61.300 0.002 0.000 1.334 51 I CB -0.425 37.589 38.000 0.024 0.000 1.040 51 I HN 0.130 nan 8.210 nan 0.000 0.405 52 V N 0.730 120.648 119.914 0.006 0.000 2.237 52 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 52 V C 2.659 178.746 176.094 -0.011 0.000 1.046 52 V CA 2.283 64.585 62.300 0.003 0.000 1.007 52 V CB -0.854 30.977 31.823 0.014 0.000 0.638 52 V HN 0.633 nan 8.190 nan 0.000 0.445 53 S N 0.947 116.648 115.700 0.002 0.000 2.353 53 S HA -0.287 4.183 4.470 -0.000 0.000 0.222 53 S C 1.836 176.429 174.600 -0.012 0.000 1.035 53 S CA 1.912 60.117 58.200 0.009 0.000 1.025 53 S CB -0.853 62.360 63.200 0.021 0.000 0.902 53 S HN 0.604 nan 8.310 nan 0.000 0.440 54 N N 3.008 121.697 118.700 -0.018 0.000 2.043 54 N HA -0.041 4.699 4.740 -0.000 0.000 0.193 54 N C 2.090 177.561 175.510 -0.064 0.000 1.037 54 N CA 1.748 54.780 53.050 -0.030 0.000 0.851 54 N CB -1.215 37.257 38.487 -0.026 0.000 1.027 54 N HN 0.646 nan 8.380 nan 0.000 0.422 55 A N 1.084 123.858 122.820 -0.078 0.000 1.877 55 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 55 A C 2.420 179.880 177.584 -0.207 0.000 1.186 55 A CA 2.210 54.177 52.037 -0.116 0.000 0.620 55 A CB -1.028 17.917 19.000 -0.092 0.000 0.822 55 A HN 0.343 nan 8.150 nan 0.000 0.443 56 A N -0.198 122.486 122.820 -0.226 0.000 1.865 56 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 56 A C 2.264 179.484 177.584 -0.606 0.000 1.191 56 A CA 2.117 53.865 52.037 -0.482 0.000 0.623 56 A CB -0.644 18.219 19.000 -0.229 0.000 0.826 56 A HN 0.581 nan 8.150 nan 0.000 0.444 57 R N -0.448 119.950 120.500 -0.171 0.000 2.096 57 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 57 R C 2.517 178.784 176.300 -0.056 0.000 1.139 57 R CA 2.118 58.223 56.100 0.008 0.000 0.952 57 R CB -0.417 29.910 30.300 0.045 0.000 0.854 57 R HN 0.539 nan 8.270 nan 0.000 0.436 58 S N 0.168 115.801 115.700 -0.112 0.000 2.356 58 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 58 S C 1.942 176.476 174.600 -0.109 0.000 1.032 58 S CA 1.223 59.374 58.200 -0.081 0.000 1.005 58 S CB -0.372 62.779 63.200 -0.081 0.000 0.867 58 S HN 0.388 nan 8.310 nan 0.000 0.449 59 L N 1.009 122.089 121.223 -0.238 0.000 2.013 59 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 59 L C 1.915 178.708 176.870 -0.129 0.000 1.073 59 L CA 2.103 56.794 54.840 -0.250 0.000 0.753 59 L CB -1.229 40.568 42.059 -0.437 0.000 0.890 59 L HN 0.354 nan 8.230 nan 0.000 0.432 60 F N 0.195 120.145 119.950 -0.000 0.000 2.171 60 F HA -0.077 4.450 4.527 0.000 0.000 0.300 60 F C 2.587 178.388 175.800 0.002 0.000 1.090 60 F CA 0.887 58.889 58.000 0.003 0.000 1.293 60 F CB -1.761 37.244 39.000 0.009 0.000 1.013 60 F HN 0.223 nan 8.300 nan 0.000 0.486 61 A N -0.008 122.909 122.820 0.162 0.000 1.902 61 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 61 A C 2.165 179.785 177.584 0.062 0.000 1.181 61 A CA 1.627 53.720 52.037 0.093 0.000 0.623 61 A CB -0.724 18.310 19.000 0.056 0.000 0.818 61 A HN 0.427 nan 8.150 nan 0.000 0.443 62 E N -0.633 119.591 120.200 0.041 0.000 2.152 62 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 62 E C 0.455 177.078 176.600 0.038 0.000 0.983 62 E CA 0.767 57.181 56.400 0.023 0.000 0.818 62 E CB 0.004 29.704 29.700 -0.001 0.000 0.758 62 E HN 0.661 nan 8.360 nan 0.000 0.467 63 Q N 0.135 119.977 119.800 0.070 0.000 2.943 63 Q HA 0.118 4.458 4.340 -0.000 0.000 0.327 63 Q C -2.068 173.993 176.000 0.102 0.000 0.937 63 Q CA -1.348 54.501 55.803 0.076 0.000 0.914 63 Q CB 1.302 30.084 28.738 0.074 0.000 1.339 63 Q HN 0.092 nan 8.270 nan 0.000 0.417 64 P HA -0.236 nan 4.420 nan 0.000 0.222 64 P C 1.227 178.542 177.300 0.026 0.000 1.147 64 P CA 1.083 64.216 63.100 0.055 0.000 0.790 64 P CB 0.311 32.029 31.700 0.031 0.000 0.780 65 Q N 0.382 120.197 119.800 0.023 0.000 2.234 65 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 65 Q C 2.086 178.091 176.000 0.008 0.000 0.980 65 Q CA 1.258 57.064 55.803 0.004 0.000 0.869 65 Q CB -1.538 27.203 28.738 0.005 0.000 0.912 65 Q HN 0.312 nan 8.270 nan 0.000 0.436 66 L N 0.749 121.998 121.223 0.043 0.000 2.131 66 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 66 L C 2.370 179.230 176.870 -0.017 0.000 1.092 66 L CA 1.344 56.215 54.840 0.052 0.000 0.759 66 L CB -0.253 41.907 42.059 0.167 0.000 0.903 66 L HN 0.343 nan 8.230 nan 0.000 0.435 67 I N -4.478 116.054 120.570 -0.063 0.000 4.227 67 I HA 0.353 4.523 4.170 -0.000 0.000 0.334 67 I C 1.119 177.209 176.117 -0.045 0.000 1.341 67 I CA -0.501 60.736 61.300 -0.104 0.000 1.123 67 I CB -0.047 37.793 38.000 -0.266 0.000 1.097 67 I HN -0.090 nan 8.210 nan 0.000 0.399 68 A N 2.966 125.743 122.820 -0.072 0.000 2.555 68 A HA 0.326 4.646 4.320 -0.000 0.000 0.233 68 A C -2.260 175.143 177.584 -0.303 0.000 1.060 68 A CA -0.613 51.341 52.037 -0.139 0.000 0.759 68 A CB -0.848 18.087 19.000 -0.107 0.000 0.995 68 A HN 0.155 nan 8.150 nan 0.000 0.506 69 P HA 0.251 nan 4.420 nan 0.000 0.264 69 P C 1.136 178.083 177.300 -0.589 0.000 1.183 69 P CA 1.752 64.067 63.100 -1.308 0.000 0.763 69 P CB 0.645 31.777 31.700 -0.947 0.000 0.807 70 G N 1.610 110.171 108.800 -0.399 0.000 2.317 70 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.227 70 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.227 70 G C 0.677 175.573 174.900 -0.007 0.000 1.042 70 G CA -0.116 44.927 45.100 -0.095 0.000 0.623 70 G HN 0.892 nan 8.290 nan 0.000 0.509 71 G N -0.214 108.575 108.800 -0.019 0.000 2.594 71 G HA2 0.365 4.325 3.960 -0.000 0.000 0.243 71 G HA3 0.365 4.325 3.960 -0.000 0.000 0.243 71 G C 0.834 175.778 174.900 0.072 0.000 1.229 71 G CA 0.604 45.718 45.100 0.023 0.000 0.843 71 G HN 0.406 nan 8.290 nan 0.000 0.578 72 N N 0.564 119.294 118.700 0.051 0.000 2.348 72 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 72 N C 1.877 177.418 175.510 0.052 0.000 1.019 72 N CA 0.902 53.983 53.050 0.052 0.000 0.880 72 N CB 0.024 38.530 38.487 0.032 0.000 0.965 72 N HN 0.475 nan 8.380 nan 0.000 0.437 73 A N -0.481 122.363 122.820 0.040 0.000 2.423 73 A HA 0.074 4.394 4.320 -0.000 0.000 0.246 73 A C -0.045 177.515 177.584 -0.041 0.000 1.278 73 A CA -0.481 51.546 52.037 -0.016 0.000 0.903 73 A CB -0.177 18.775 19.000 -0.080 0.000 0.997 73 A HN 0.396 nan 8.150 nan 0.000 0.510 74 Y N 1.955 122.198 120.300 -0.096 0.000 2.307 74 Y HA 0.427 4.977 4.550 -0.000 0.000 0.324 74 Y C 0.677 176.540 175.900 -0.061 0.000 1.238 74 Y CA 0.488 58.533 58.100 -0.092 0.000 1.280 74 Y CB 0.540 38.959 38.460 -0.068 0.000 1.248 74 Y HN 0.807 nan 8.280 nan 0.000 0.508 75 T N 0.949 114.909 114.554 -0.990 0.000 0.541 75 T HA -0.179 4.171 4.350 -0.000 0.000 0.774 75 T C 0.384 174.889 174.700 -0.325 0.000 0.992 75 T CA 0.116 61.794 62.100 -0.704 0.000 4.077 75 T CB -1.680 66.894 68.868 -0.490 0.000 2.303 75 T HN 0.803 nan 8.240 nan 0.000 0.398 76 S N 0.916 116.475 115.700 -0.235 0.000 2.368 76 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 76 S C 2.310 176.856 174.600 -0.091 0.000 1.029 76 S CA 1.793 59.914 58.200 -0.133 0.000 0.988 76 S CB -0.735 62.405 63.200 -0.100 0.000 0.838 76 S HN 1.136 nan 8.310 nan 0.000 0.462 77 T N 2.114 116.615 114.554 -0.088 0.000 2.653 77 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 77 T C 1.923 176.603 174.700 -0.033 0.000 1.035 77 T CA 1.426 63.496 62.100 -0.049 0.000 1.154 77 T CB -0.176 68.668 68.868 -0.039 0.000 0.862 77 T HN 0.365 nan 8.240 nan 0.000 0.441 78 R N -0.323 120.147 120.500 -0.051 0.000 2.055 78 R HA 0.054 4.394 4.340 -0.000 0.000 0.226 78 R C 2.514 178.809 176.300 -0.008 0.000 1.135 78 R CA 1.520 57.608 56.100 -0.020 0.000 0.959 78 R CB -0.601 29.687 30.300 -0.020 0.000 0.854 78 R HN 0.374 nan 8.270 nan 0.000 0.431 79 M N 1.584 121.156 119.600 -0.047 0.000 2.082 79 M HA -0.160 4.320 4.480 -0.000 0.000 0.258 79 M C 2.150 178.468 176.300 0.030 0.000 1.069 79 M CA 1.862 57.146 55.300 -0.026 0.000 1.102 79 M CB -0.543 32.006 32.600 -0.085 0.000 1.336 79 M HN 0.163 nan 8.290 nan 0.000 0.404 80 A N -0.255 122.570 122.820 0.009 0.000 1.883 80 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 80 A C 2.438 180.048 177.584 0.044 0.000 1.186 80 A CA 2.568 54.620 52.037 0.024 0.000 0.624 80 A CB -1.602 17.402 19.000 0.006 0.000 0.822 80 A HN 0.710 nan 8.150 nan 0.000 0.444 81 A N -1.094 121.751 122.820 0.042 0.000 1.908 81 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 81 A C 2.458 180.096 177.584 0.090 0.000 1.181 81 A CA 1.931 54.005 52.037 0.062 0.000 0.627 81 A CB -1.473 17.563 19.000 0.060 0.000 0.818 81 A HN 0.894 nan 8.150 nan 0.000 0.445 82 C N -0.500 118.860 119.300 0.100 0.000 2.453 82 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 82 C C 2.638 177.707 174.990 0.132 0.000 1.262 82 C CA 1.094 60.191 59.018 0.131 0.000 1.718 82 C CB -1.618 26.228 27.740 0.176 0.000 2.031 82 C HN 0.585 nan 8.230 nan 0.000 0.480 83 L N 0.619 121.922 121.223 0.133 0.000 2.012 83 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 83 L C 3.041 179.954 176.870 0.072 0.000 1.073 83 L CA 2.050 56.951 54.840 0.102 0.000 0.748 83 L CB -0.927 41.190 42.059 0.096 0.000 0.891 83 L HN 0.391 nan 8.230 nan 0.000 0.431 84 R N 0.237 120.778 120.500 0.068 0.000 2.117 84 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 84 R C 1.756 178.097 176.300 0.069 0.000 1.143 84 R CA 2.128 58.262 56.100 0.057 0.000 0.968 84 R CB -0.199 30.132 30.300 0.053 0.000 0.863 84 R HN 0.372 nan 8.270 nan 0.000 0.444 85 D N -0.185 120.272 120.400 0.095 0.000 2.123 85 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 85 D C 1.992 178.353 176.300 0.102 0.000 0.976 85 D CA 0.998 55.071 54.000 0.120 0.000 0.831 85 D CB -0.079 40.833 40.800 0.188 0.000 0.974 85 D HN 0.160 nan 8.370 nan 0.000 0.469 86 M N 0.358 120.008 119.600 0.083 0.000 2.082 86 M HA -0.174 4.306 4.480 -0.000 0.000 0.258 86 M C 2.195 178.526 176.300 0.052 0.000 1.069 86 M CA 1.342 56.680 55.300 0.064 0.000 1.102 86 M CB -0.884 31.739 32.600 0.038 0.000 1.336 86 M HN 0.143 nan 8.290 nan 0.000 0.404 87 E N 0.544 120.766 120.200 0.037 0.000 2.106 87 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 87 E C 2.033 178.623 176.600 -0.017 0.000 0.984 87 E CA 0.920 57.324 56.400 0.006 0.000 0.806 87 E CB 0.011 29.712 29.700 0.002 0.000 0.750 87 E HN 0.468 nan 8.360 nan 0.000 0.458 88 I N 0.673 121.256 120.570 0.022 0.000 2.179 88 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 88 I C 2.351 178.520 176.117 0.087 0.000 1.088 88 I CA 0.958 62.286 61.300 0.047 0.000 1.357 88 I CB -0.145 37.929 38.000 0.123 0.000 1.051 88 I HN 0.209 nan 8.210 nan 0.000 0.409 89 I N 0.057 120.682 120.570 0.091 0.000 2.208 89 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 89 I C 2.482 178.596 176.117 -0.006 0.000 1.097 89 I CA 1.223 62.571 61.300 0.081 0.000 1.363 89 I CB -0.271 37.781 38.000 0.085 0.000 1.051 89 I HN 0.234 nan 8.210 nan 0.000 0.413 90 L N 0.979 122.193 121.223 -0.015 0.000 2.046 90 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 90 L C 2.634 179.390 176.870 -0.190 0.000 1.077 90 L CA 1.771 56.577 54.840 -0.057 0.000 0.747 90 L CB -0.628 41.445 42.059 0.023 0.000 0.896 90 L HN 0.093 nan 8.230 nan 0.000 0.432 91 R N -1.732 118.607 120.500 -0.269 0.000 2.097 91 R HA -0.266 4.074 4.340 -0.000 0.000 0.236 91 R C 2.320 178.086 176.300 -0.888 0.000 1.135 91 R CA 2.504 58.250 56.100 -0.591 0.000 0.934 91 R CB -0.675 29.230 30.300 -0.658 0.000 0.846 91 R HN 0.427 nan 8.270 nan 0.000 0.431 92 Y N -0.180 119.819 120.300 -0.502 0.000 2.242 92 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 92 Y C 2.322 178.059 175.900 -0.271 0.000 1.137 92 Y CA 1.213 59.103 58.100 -0.348 0.000 1.181 92 Y CB -0.335 38.038 38.460 -0.144 0.000 0.989 92 Y HN -0.081 nan 8.280 nan 0.000 0.527 93 V N -0.126 119.681 119.914 -0.178 0.000 2.287 93 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 93 V C 2.574 178.533 176.094 -0.224 0.000 1.053 93 V CA 2.517 64.639 62.300 -0.297 0.000 1.027 93 V CB -1.369 30.084 31.823 -0.617 0.000 0.646 93 V HN 0.655 nan 8.190 nan 0.000 0.447 94 T N -1.968 112.459 114.554 -0.212 0.000 2.746 94 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 94 T C 1.858 176.582 174.700 0.039 0.000 1.039 94 T CA 1.803 63.852 62.100 -0.085 0.000 1.142 94 T CB -0.578 68.237 68.868 -0.088 0.000 0.866 94 T HN 0.387 nan 8.240 nan 0.000 0.444 95 Y N 2.421 122.661 120.300 -0.100 0.000 2.114 95 Y HA 0.022 4.572 4.550 -0.000 0.000 0.282 95 Y C 3.209 179.097 175.900 -0.020 0.000 1.165 95 Y CA 0.332 58.398 58.100 -0.057 0.000 1.148 95 Y CB -1.607 36.809 38.460 -0.073 0.000 0.972 95 Y HN 0.405 nan 8.280 nan 0.000 0.504 96 A N -0.359 122.454 122.820 -0.012 0.000 1.902 96 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 96 A C 2.544 179.975 177.584 -0.256 0.000 1.181 96 A CA 1.899 53.749 52.037 -0.313 0.000 0.623 96 A CB -1.181 17.296 19.000 -0.871 0.000 0.818 96 A HN 0.248 nan 8.150 nan 0.000 0.443 97 V N -1.153 118.706 119.914 -0.091 0.000 2.287 97 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 97 V C 2.297 178.506 176.094 0.191 0.000 1.053 97 V CA 2.242 64.659 62.300 0.195 0.000 1.027 97 V CB -0.989 30.969 31.823 0.225 0.000 0.646 97 V HN 0.664 nan 8.190 nan 0.000 0.447 98 F N 1.379 121.363 119.950 0.055 0.000 2.134 98 F HA -0.105 4.422 4.527 0.000 0.000 0.299 98 F C 2.220 178.050 175.800 0.050 0.000 1.097 98 F CA 1.606 59.642 58.000 0.060 0.000 1.264 98 F CB -0.334 38.707 39.000 0.069 0.000 1.001 98 F HN 0.064 nan 8.300 nan 0.000 0.479 99 A N -0.062 122.869 122.820 0.185 0.000 2.016 99 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 99 A C 1.802 179.385 177.584 -0.002 0.000 1.162 99 A CA 0.879 52.955 52.037 0.066 0.000 0.662 99 A CB -1.375 17.710 19.000 0.143 0.000 0.812 99 A HN 1.081 nan 8.150 nan 0.000 0.450 100 G N -0.857 107.963 108.800 0.033 0.000 2.248 100 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.263 100 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.263 100 G C -0.330 174.624 174.900 0.091 0.000 1.082 100 G CA 0.598 45.734 45.100 0.060 0.000 0.863 100 G HN 0.922 nan 8.290 nan 0.000 0.495 101 D N -2.178 118.284 120.400 0.105 0.000 2.687 101 D HA 0.573 5.213 4.640 -0.000 0.000 0.213 101 D C 0.740 177.059 176.300 0.032 0.000 1.218 101 D CA 0.436 54.506 54.000 0.117 0.000 0.768 101 D CB 0.143 41.017 40.800 0.123 0.000 1.855 101 D HN 0.661 nan 8.370 nan 0.000 0.508 102 A N 2.094 124.974 122.820 0.100 0.000 2.167 102 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 102 A C 2.055 179.649 177.584 0.016 0.000 1.151 102 A CA 1.380 53.422 52.037 0.010 0.000 0.735 102 A CB -0.587 18.530 19.000 0.196 0.000 0.802 102 A HN 0.646 nan 8.150 nan 0.000 0.467 103 S N 0.022 115.768 115.700 0.077 0.000 2.372 103 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 103 S C 1.837 176.441 174.600 0.006 0.000 1.044 103 S CA 1.656 59.898 58.200 0.069 0.000 1.050 103 S CB -1.310 61.975 63.200 0.142 0.000 0.901 103 S HN 0.704 nan 8.310 nan 0.000 0.447 104 V N 1.449 121.371 119.914 0.014 0.000 2.332 104 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 104 V C 2.378 178.490 176.094 0.031 0.000 1.055 104 V CA 2.143 64.470 62.300 0.046 0.000 1.038 104 V CB -0.616 31.280 31.823 0.122 0.000 0.651 104 V HN 0.574 nan 8.190 nan 0.000 0.450 105 L N 0.259 121.489 121.223 0.012 0.000 2.027 105 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 105 L C 2.517 179.325 176.870 -0.103 0.000 1.074 105 L CA 2.126 56.938 54.840 -0.046 0.000 0.745 105 L CB -1.017 41.003 42.059 -0.066 0.000 0.898 105 L HN 0.316 nan 8.230 nan 0.000 0.433 106 E N 0.312 120.482 120.200 -0.051 0.000 2.033 106 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 106 E C 1.950 178.503 176.600 -0.079 0.000 1.011 106 E CA 1.824 58.198 56.400 -0.043 0.000 0.815 106 E CB -0.549 29.153 29.700 0.003 0.000 0.755 106 E HN 0.588 nan 8.360 nan 0.000 0.451 107 D N -0.078 120.275 120.400 -0.078 0.000 2.117 107 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 107 D C 1.794 178.014 176.300 -0.135 0.000 0.982 107 D CA 0.986 54.932 54.000 -0.089 0.000 0.828 107 D CB -0.126 40.626 40.800 -0.080 0.000 0.967 107 D HN 0.133 nan 8.370 nan 0.000 0.464 108 R N -1.091 119.285 120.500 -0.207 0.000 2.397 108 R HA 0.253 4.593 4.340 -0.000 0.000 0.241 108 R C 1.320 177.321 176.300 -0.498 0.000 0.914 108 R CA -0.040 55.891 56.100 -0.281 0.000 1.071 108 R CB 0.614 30.794 30.300 -0.201 0.000 1.116 108 R HN 0.181 nan 8.270 nan 0.000 0.524 109 C N -0.827 118.171 119.300 -0.503 0.000 2.646 109 C HA 0.287 4.747 4.460 -0.000 0.000 0.428 109 C C 1.937 176.777 174.990 -0.251 0.000 1.492 109 C CA -0.167 58.548 59.018 -0.506 0.000 2.538 109 C CB -0.318 26.992 27.740 -0.716 0.000 2.609 109 C HN 0.331 nan 8.230 nan 0.000 0.594 110 L N 1.672 122.786 121.223 -0.182 0.000 2.162 110 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 110 L C 1.149 177.967 176.870 -0.086 0.000 1.086 110 L CA 0.807 55.588 54.840 -0.099 0.000 0.778 110 L CB -0.844 41.184 42.059 -0.052 0.000 0.928 110 L HN 0.525 nan 8.230 nan 0.000 0.446 111 N N 0.941 119.587 118.700 -0.089 0.000 2.434 111 N HA -0.035 4.705 4.740 -0.000 0.000 0.268 111 N C 0.944 176.407 175.510 -0.079 0.000 1.256 111 N CA 1.099 54.108 53.050 -0.068 0.000 0.914 111 N CB 0.793 39.244 38.487 -0.060 0.000 1.088 111 N HN 0.402 nan 8.380 nan 0.000 0.478 112 G N 3.086 111.848 108.800 -0.065 0.000 2.217 112 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 112 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 112 G C 0.766 175.602 174.900 -0.107 0.000 0.990 112 G CA 0.293 45.349 45.100 -0.073 0.000 0.627 112 G HN 0.555 nan 8.290 nan 0.000 0.522 113 L N 1.346 122.488 121.223 -0.135 0.000 2.017 113 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 113 L C 2.751 179.500 176.870 -0.203 0.000 1.073 113 L CA 3.080 57.778 54.840 -0.236 0.000 0.745 113 L CB -0.683 41.251 42.059 -0.208 0.000 0.894 113 L HN 0.459 nan 8.230 nan 0.000 0.432 114 R N -0.675 119.797 120.500 -0.046 0.000 2.103 114 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 114 R C 1.982 178.302 176.300 0.033 0.000 1.142 114 R CA 1.980 58.108 56.100 0.047 0.000 0.960 114 R CB -0.096 30.234 30.300 0.049 0.000 0.858 114 R HN 0.402 nan 8.270 nan 0.000 0.439 115 E N -0.569 119.622 120.200 -0.014 0.000 2.107 115 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 115 E C 1.941 178.529 176.600 -0.021 0.000 0.982 115 E CA 1.821 58.215 56.400 -0.009 0.000 0.809 115 E CB -0.242 29.447 29.700 -0.019 0.000 0.756 115 E HN 0.343 nan 8.360 nan 0.000 0.459 116 T N 0.402 114.901 114.554 -0.091 0.000 2.674 116 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 116 T C 1.367 176.046 174.700 -0.034 0.000 1.039 116 T CA 1.371 63.399 62.100 -0.120 0.000 1.150 116 T CB -0.503 68.214 68.868 -0.251 0.000 0.864 116 T HN 0.126 nan 8.240 nan 0.000 0.427 117 Y N 1.078 121.385 120.300 0.011 0.000 2.128 117 Y HA -0.037 4.513 4.550 -0.000 0.000 0.284 117 Y C 2.408 178.318 175.900 0.016 0.000 1.154 117 Y CA -0.161 57.949 58.100 0.016 0.000 1.149 117 Y CB -1.035 37.436 38.460 0.019 0.000 0.976 117 Y HN 0.071 nan 8.280 nan 0.000 0.505 118 L N -0.228 121.094 121.223 0.165 0.000 2.012 118 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 118 L C 2.444 179.359 176.870 0.075 0.000 1.073 118 L CA 2.239 57.137 54.840 0.098 0.000 0.748 118 L CB -1.626 40.472 42.059 0.065 0.000 0.891 118 L HN 0.254 nan 8.230 nan 0.000 0.431 119 A N -0.980 121.876 122.820 0.061 0.000 1.933 119 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 119 A C 2.298 179.915 177.584 0.054 0.000 1.175 119 A CA 1.437 53.500 52.037 0.044 0.000 0.628 119 A CB -0.503 18.512 19.000 0.025 0.000 0.814 119 A HN 0.472 nan 8.150 nan 0.000 0.444 120 L N -1.865 119.407 121.223 0.082 0.000 2.270 120 L HA 0.146 4.486 4.340 -0.000 0.000 0.210 120 L C 1.838 178.755 176.870 0.078 0.000 1.104 120 L CA 0.753 55.645 54.840 0.087 0.000 0.804 120 L CB -0.160 41.977 42.059 0.131 0.000 0.937 120 L HN 0.594 nan 8.230 nan 0.000 0.450 121 G N -0.345 108.503 108.800 0.080 0.000 2.141 121 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 121 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 121 G C 0.306 175.233 174.900 0.045 0.000 0.984 121 G CA 0.148 45.282 45.100 0.057 0.000 0.660 121 G HN 0.234 nan 8.290 nan 0.000 0.525 122 T N 3.320 117.911 114.554 0.061 0.000 2.851 122 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 122 T C -1.991 172.654 174.700 -0.091 0.000 0.977 122 T CA -0.257 61.823 62.100 -0.034 0.000 1.126 122 T CB 1.683 70.495 68.868 -0.094 0.000 0.916 122 T HN 0.197 nan 8.240 nan 0.000 0.529 123 P HA 0.225 nan 4.420 nan 0.000 0.284 123 P C 1.137 178.341 177.300 -0.160 0.000 1.343 123 P CA -0.311 62.737 63.100 -0.087 0.000 0.826 123 P CB 0.690 32.364 31.700 -0.044 0.000 0.956 124 G N 3.836 112.562 108.800 -0.122 0.000 2.476 124 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 124 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 124 G C 1.581 176.449 174.900 -0.054 0.000 1.164 124 G CA 1.232 46.277 45.100 -0.091 0.000 0.768 124 G HN 0.527 nan 8.290 nan 0.000 0.560 125 S N 0.519 116.203 115.700 -0.027 0.000 2.387 125 S HA -0.147 4.323 4.470 -0.000 0.000 0.230 125 S C 2.422 177.007 174.600 -0.025 0.000 1.035 125 S CA 1.892 60.084 58.200 -0.013 0.000 1.014 125 S CB -0.519 62.678 63.200 -0.006 0.000 0.836 125 S HN 0.269 nan 8.310 nan 0.000 0.466 126 S N 1.436 117.110 115.700 -0.045 0.000 2.355 126 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 126 S C 2.026 176.589 174.600 -0.062 0.000 1.031 126 S CA 1.228 59.401 58.200 -0.046 0.000 0.993 126 S CB -0.642 62.535 63.200 -0.038 0.000 0.859 126 S HN 0.457 nan 8.310 nan 0.000 0.453 127 V N 2.284 122.138 119.914 -0.100 0.000 2.287 127 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 127 V C 2.668 178.752 176.094 -0.016 0.000 1.053 127 V CA 1.791 64.041 62.300 -0.084 0.000 1.027 127 V CB -1.337 30.395 31.823 -0.151 0.000 0.646 127 V HN 0.544 nan 8.190 nan 0.000 0.447 128 A N -0.192 122.626 122.820 -0.003 0.000 1.940 128 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 128 A C 2.402 179.992 177.584 0.010 0.000 1.176 128 A CA 2.164 54.216 52.037 0.025 0.000 0.631 128 A CB -0.716 18.302 19.000 0.029 0.000 0.814 128 A HN 0.356 nan 8.150 nan 0.000 0.446 129 V N -0.044 119.862 119.914 -0.014 0.000 2.295 129 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 129 V C 2.859 178.927 176.094 -0.043 0.000 1.049 129 V CA 1.961 64.244 62.300 -0.028 0.000 1.024 129 V CB -1.617 30.184 31.823 -0.036 0.000 0.648 129 V HN 0.611 nan 8.190 nan 0.000 0.447 130 G N -0.040 108.726 108.800 -0.056 0.000 2.476 130 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 130 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 130 G C 1.678 176.566 174.900 -0.020 0.000 1.164 130 G CA 1.450 46.508 45.100 -0.070 0.000 0.768 130 G HN 0.388 nan 8.290 nan 0.000 0.560 131 V N 1.570 121.502 119.914 0.030 0.000 2.343 131 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 131 V C 3.172 179.302 176.094 0.060 0.000 1.051 131 V CA 1.924 64.289 62.300 0.108 0.000 1.036 131 V CB -1.098 30.819 31.823 0.156 0.000 0.654 131 V HN 0.466 nan 8.190 nan 0.000 0.451 132 G N -0.110 108.697 108.800 0.012 0.000 2.469 132 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 132 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 132 G C 1.673 176.514 174.900 -0.099 0.000 1.136 132 G CA 1.078 46.154 45.100 -0.040 0.000 0.759 132 G HN 0.505 nan 8.290 nan 0.000 0.562 133 K N -0.599 119.748 120.400 -0.089 0.000 2.116 133 K HA 0.211 4.531 4.320 -0.000 0.000 0.203 133 K C 2.660 179.177 176.600 -0.138 0.000 1.052 133 K CA 0.626 56.850 56.287 -0.106 0.000 0.952 133 K CB -0.172 32.273 32.500 -0.093 0.000 0.729 133 K HN 0.257 nan 8.250 nan 0.000 0.446 134 M N 1.212 120.740 119.600 -0.121 0.000 2.117 134 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 134 M C 2.387 178.432 176.300 -0.424 0.000 1.065 134 M CA 1.508 56.732 55.300 -0.127 0.000 1.114 134 M CB -0.211 32.428 32.600 0.065 0.000 1.361 134 M HN 0.041 nan 8.290 nan 0.000 0.408 135 K N 0.727 120.679 120.400 -0.746 0.000 2.063 135 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 135 K C 1.644 177.876 176.600 -0.612 0.000 1.048 135 K CA 1.676 57.166 56.287 -1.329 0.000 0.928 135 K CB -0.127 31.847 32.500 -0.877 0.000 0.713 135 K HN 0.418 nan 8.250 nan 0.000 0.442 136 E N -0.263 119.733 120.200 -0.339 0.000 2.031 136 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 136 E C 1.966 178.467 176.600 -0.166 0.000 0.994 136 E CA 1.172 57.452 56.400 -0.200 0.000 0.800 136 E CB -0.123 29.497 29.700 -0.133 0.000 0.752 136 E HN 0.439 nan 8.360 nan 0.000 0.447 137 A N 1.318 124.044 122.820 -0.156 0.000 1.902 137 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 137 A C 2.348 179.882 177.584 -0.084 0.000 1.181 137 A CA 1.795 53.773 52.037 -0.099 0.000 0.623 137 A CB -0.661 18.292 19.000 -0.077 0.000 0.818 137 A HN 0.329 nan 8.150 nan 0.000 0.443 138 A N -0.011 122.733 122.820 -0.127 0.000 1.851 138 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 138 A C 2.186 179.754 177.584 -0.026 0.000 1.195 138 A CA 1.646 53.656 52.037 -0.046 0.000 0.622 138 A CB -0.786 18.195 19.000 -0.031 0.000 0.831 138 A HN 0.482 nan 8.150 nan 0.000 0.444 139 L N -0.782 120.391 121.223 -0.082 0.000 2.042 139 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 139 L C 3.100 179.956 176.870 -0.024 0.000 1.076 139 L CA 1.159 55.977 54.840 -0.037 0.000 0.749 139 L CB -0.643 41.377 42.059 -0.064 0.000 0.893 139 L HN 0.464 nan 8.230 nan 0.000 0.432 140 A N 0.033 122.828 122.820 -0.041 0.000 1.940 140 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 140 A C 2.214 179.791 177.584 -0.011 0.000 1.176 140 A CA 1.662 53.683 52.037 -0.026 0.000 0.631 140 A CB -0.623 18.357 19.000 -0.034 0.000 0.814 140 A HN 0.374 nan 8.150 nan 0.000 0.446 141 I N -0.925 119.641 120.570 -0.005 0.000 2.353 141 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 141 I C 2.301 178.430 176.117 0.020 0.000 1.119 141 I CA 0.641 61.946 61.300 0.009 0.000 1.417 141 I CB -0.012 37.997 38.000 0.015 0.000 1.078 141 I HN 0.156 nan 8.210 nan 0.000 0.421 142 V N 1.007 120.937 119.914 0.027 0.000 2.261 142 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 142 V C 1.893 178.002 176.094 0.025 0.000 1.047 142 V CA 1.847 64.169 62.300 0.037 0.000 1.015 142 V CB -0.714 31.140 31.823 0.053 0.000 0.642 142 V HN 0.465 nan 8.190 nan 0.000 0.446 143 N N 0.022 118.731 118.700 0.015 0.000 2.550 143 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 143 N C 0.665 176.179 175.510 0.007 0.000 1.110 143 N CA 0.317 53.372 53.050 0.009 0.000 0.912 143 N CB -0.402 38.086 38.487 0.002 0.000 0.968 143 N HN 0.478 nan 8.380 nan 0.000 0.448 144 D N 1.718 122.123 120.400 0.008 0.000 2.451 144 D HA 0.003 4.643 4.640 -0.000 0.000 0.254 144 D C -1.445 174.860 176.300 0.008 0.000 1.204 144 D CA -1.395 52.609 54.000 0.006 0.000 0.896 144 D CB 1.263 42.067 40.800 0.006 0.000 1.136 144 D HN 0.093 nan 8.370 nan 0.000 0.499 145 P HA 0.058 nan 4.420 nan 0.000 0.222 145 P C -0.144 177.160 177.300 0.007 0.000 1.153 145 P CA 0.219 63.323 63.100 0.006 0.000 0.798 145 P CB 0.074 31.776 31.700 0.004 0.000 0.796 146 A N 0.384 123.208 122.820 0.006 0.000 2.540 146 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 146 A C 1.484 179.073 177.584 0.009 0.000 1.061 146 A CA 0.625 52.666 52.037 0.007 0.000 0.758 146 A CB -1.250 17.753 19.000 0.006 0.000 0.991 146 A HN 0.382 nan 8.150 nan 0.000 0.502 147 G N 0.753 109.558 108.800 0.009 0.000 2.160 147 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.251 147 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.251 147 G C -0.062 174.846 174.900 0.012 0.000 1.008 147 G CA 0.587 45.693 45.100 0.010 0.000 0.724 147 G HN 1.200 nan 8.290 nan 0.000 0.514 148 I N -0.693 119.884 120.570 0.012 0.000 3.006 148 I HA 0.419 4.589 4.170 -0.000 0.000 0.306 148 I C 0.174 176.298 176.117 0.012 0.000 1.250 148 I CA -0.879 60.430 61.300 0.014 0.000 0.996 148 I CB 1.892 39.902 38.000 0.016 0.000 1.261 148 I HN 0.003 nan 8.210 nan 0.000 0.442 149 T N 5.647 120.209 114.554 0.013 0.000 2.817 149 T HA 0.220 4.570 4.350 -0.000 0.000 0.295 149 T C -2.379 172.327 174.700 0.011 0.000 0.958 149 T CA -0.415 61.691 62.100 0.011 0.000 1.157 149 T CB 0.068 68.943 68.868 0.012 0.000 0.898 149 T HN 0.248 nan 8.240 nan 0.000 0.536 150 P HA 0.537 nan 4.420 nan 0.000 0.271 150 P C 0.127 177.432 177.300 0.007 0.000 1.216 150 P CA -0.127 62.977 63.100 0.008 0.000 0.776 150 P CB 0.864 32.568 31.700 0.006 0.000 0.881 151 G N 0.786 109.590 108.800 0.007 0.000 2.488 151 G HA2 0.403 4.363 3.960 -0.000 0.000 0.301 151 G HA3 0.403 4.363 3.960 -0.000 0.000 0.301 151 G C -2.003 172.901 174.900 0.006 0.000 1.339 151 G CA -0.546 44.558 45.100 0.007 0.000 0.803 151 G HN 0.463 nan 8.290 nan 0.000 0.482 152 D N -0.932 119.471 120.400 0.005 0.000 2.359 152 D HA 0.452 5.092 4.640 -0.000 0.000 0.230 152 D C 0.585 176.888 176.300 0.005 0.000 1.118 152 D CA -0.391 53.611 54.000 0.004 0.000 0.844 152 D CB 0.869 41.669 40.800 0.001 0.000 1.059 152 D HN 0.312 nan 8.370 nan 0.000 0.493 153 C N 2.895 122.199 119.300 0.007 0.000 2.688 153 C HA 0.108 4.568 4.460 -0.000 0.000 0.297 153 C C 2.229 177.224 174.990 0.007 0.000 1.308 153 C CA 0.301 59.325 59.018 0.010 0.000 1.726 153 C CB -1.701 26.048 27.740 0.016 0.000 1.982 153 C HN 0.770 nan 8.230 nan 0.000 0.604 154 S N 1.460 117.161 115.700 0.002 0.000 2.387 154 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 154 S C 2.029 176.625 174.600 -0.007 0.000 1.026 154 S CA 1.240 59.439 58.200 -0.002 0.000 0.972 154 S CB -0.306 62.891 63.200 -0.005 0.000 0.814 154 S HN 0.577 nan 8.310 nan 0.000 0.477 155 A N 1.982 124.796 122.820 -0.009 0.000 1.883 155 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 155 A C 2.234 179.807 177.584 -0.018 0.000 1.186 155 A CA 1.622 53.649 52.037 -0.016 0.000 0.624 155 A CB -0.993 17.998 19.000 -0.016 0.000 0.822 155 A HN 0.494 nan 8.150 nan 0.000 0.444 156 L N -0.157 121.063 121.223 -0.005 0.000 1.989 156 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 156 L C 2.845 179.722 176.870 0.012 0.000 1.071 156 L CA 2.238 57.082 54.840 0.007 0.000 0.749 156 L CB -1.091 40.983 42.059 0.024 0.000 0.890 156 L HN 0.391 nan 8.230 nan 0.000 0.431 157 A N -1.874 120.956 122.820 0.017 0.000 1.958 157 A HA -0.311 4.009 4.320 -0.000 0.000 0.221 157 A C 2.569 180.156 177.584 0.004 0.000 1.178 157 A CA 2.328 54.378 52.037 0.021 0.000 0.642 157 A CB -1.130 17.877 19.000 0.011 0.000 0.816 157 A HN 0.540 nan 8.150 nan 0.000 0.453 158 S N -1.155 114.534 115.700 -0.019 0.000 2.368 158 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 158 S C 2.033 176.582 174.600 -0.085 0.000 1.029 158 S CA 1.476 59.653 58.200 -0.039 0.000 0.988 158 S CB -0.319 62.858 63.200 -0.038 0.000 0.838 158 S HN 0.693 nan 8.310 nan 0.000 0.462 159 E N 0.331 120.460 120.200 -0.118 0.000 2.038 159 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 159 E C 2.005 178.376 176.600 -0.383 0.000 1.000 159 E CA 1.651 57.888 56.400 -0.272 0.000 0.803 159 E CB -0.283 29.300 29.700 -0.195 0.000 0.750 159 E HN 0.612 nan 8.360 nan 0.000 0.448 160 I N 1.019 121.531 120.570 -0.097 0.000 2.163 160 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 160 I C 2.620 178.856 176.117 0.199 0.000 1.085 160 I CA 1.173 62.538 61.300 0.109 0.000 1.347 160 I CB -0.393 37.742 38.000 0.225 0.000 1.044 160 I HN 0.196 nan 8.210 nan 0.000 0.408 161 A N 0.452 123.349 122.820 0.128 0.000 1.908 161 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 161 A C 2.644 180.298 177.584 0.117 0.000 1.181 161 A CA 2.472 54.602 52.037 0.155 0.000 0.627 161 A CB -1.292 17.736 19.000 0.047 0.000 0.818 161 A HN 0.508 nan 8.150 nan 0.000 0.445 162 S N -0.832 114.842 115.700 -0.043 0.000 2.368 162 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 162 S C 1.913 176.512 174.600 -0.001 0.000 1.044 162 S CA 2.032 60.174 58.200 -0.096 0.000 1.062 162 S CB -0.782 nan 63.200 nan 0.000 0.931 162 S HN 0.565 nan 8.310 nan 0.000 0.440 163 Y N 0.225 120.562 120.300 0.061 0.000 2.145 163 Y HA 0.001 4.551 4.550 -0.000 0.000 0.286 163 Y C 2.212 178.087 175.900 -0.042 0.000 1.145 163 Y CA 0.385 58.475 58.100 -0.017 0.000 1.148 163 Y CB -1.262 37.143 38.460 -0.092 0.000 0.981 163 Y HN 0.346 nan 8.280 nan 0.000 0.507 164 F N 0.694 120.752 119.950 0.180 0.000 2.091 164 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 164 F C 2.168 178.013 175.800 0.076 0.000 1.103 164 F CA 1.852 59.914 58.000 0.104 0.000 1.228 164 F CB -0.638 38.401 39.000 0.066 0.000 0.984 164 F HN 0.045 nan 8.300 nan 0.000 0.477 165 D N -0.304 120.243 120.400 0.246 0.000 2.149 165 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 165 D C 2.360 178.728 176.300 0.114 0.000 0.990 165 D CA 1.081 55.167 54.000 0.143 0.000 0.839 165 D CB -0.381 40.474 40.800 0.092 0.000 0.948 165 D HN 0.218 nan 8.370 nan 0.000 0.460 166 R N 0.512 121.083 120.500 0.118 0.000 2.091 166 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 166 R C 2.299 178.650 176.300 0.085 0.000 1.136 166 R CA 1.411 57.569 56.100 0.097 0.000 0.959 166 R CB -0.238 30.131 30.300 0.115 0.000 0.856 166 R HN 0.115 nan 8.270 nan 0.000 0.437 167 A N 0.754 123.630 122.820 0.094 0.000 1.877 167 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 167 A C 2.702 180.344 177.584 0.097 0.000 1.186 167 A CA 1.770 53.856 52.037 0.081 0.000 0.620 167 A CB -1.373 17.672 19.000 0.076 0.000 0.822 167 A HN 0.704 nan 8.150 nan 0.000 0.443 168 C N -0.401 118.967 119.300 0.114 0.000 2.413 168 C HA 0.205 4.665 4.460 -0.000 0.000 0.276 168 C C 3.047 178.083 174.990 0.076 0.000 1.236 168 C CA 2.423 61.498 59.018 0.096 0.000 1.735 168 C CB -1.353 26.443 27.740 0.093 0.000 2.031 168 C HN 0.692 nan 8.230 nan 0.000 0.474 169 A N 0.225 123.087 122.820 0.070 0.000 1.978 169 A HA 0.233 4.553 4.320 -0.000 0.000 0.220 169 A C 2.508 180.125 177.584 0.056 0.000 1.170 169 A CA 2.356 54.426 52.037 0.056 0.000 0.636 169 A CB -0.847 18.184 19.000 0.051 0.000 0.810 169 A HN 1.398 nan 8.150 nan 0.000 0.448 170 A N -0.554 122.302 122.820 0.061 0.000 2.206 170 A HA 0.235 4.555 4.320 -0.000 0.000 0.211 170 A C 1.825 179.452 177.584 0.072 0.000 1.158 170 A CA 1.553 53.621 52.037 0.053 0.000 0.761 170 A CB -0.501 18.522 19.000 0.038 0.000 0.801 170 A HN 1.168 nan 8.150 nan 0.000 0.473 171 V N -4.976 114.997 119.914 0.098 0.000 3.562 171 V HA 0.243 4.363 4.120 -0.000 0.000 0.270 171 V C 0.960 177.116 176.094 0.103 0.000 1.418 171 V CA 0.326 62.715 62.300 0.148 0.000 1.033 171 V CB -0.438 31.521 31.823 0.226 0.000 0.820 171 V HN 0.156 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.742 115.700 0.070 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.229 58.200 0.048 0.000 1.107 172 S CB 0.000 63.224 63.200 0.039 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517