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 2vml_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQDAFTKAIV AADLRGSFLS EQELNQLTNL VKESNKRLDA VNAITGNAAE DATA SEQUENCE IISDAAHKLF AEQTDLIRPG GNAYPNRRMA ACLRDMEIIL RYVSYALLAG DATA SEQUENCE DASVLEDRCL NGLKETYVAL GTPTRSVARA VQLMKETAIG YVNSPSGVTR DATA SEQUENCE GDCSALVNEA ATYFDKAAAS IA 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 Q N 2.344 122.148 119.800 0.007 0.000 2.301 2 Q HA 0.568 4.907 4.340 -0.001 0.000 0.267 2 Q C -1.220 174.797 176.000 0.028 0.000 1.035 2 Q CA -0.457 55.358 55.803 0.019 0.000 0.856 2 Q CB 2.343 31.092 28.738 0.018 0.000 1.337 2 Q HN 0.789 nan 8.270 nan 0.000 0.450 3 D N -1.126 119.309 120.400 0.059 0.000 2.621 3 D HA 0.483 5.123 4.640 -0.001 0.000 0.255 3 D C 0.488 176.833 176.300 0.075 0.000 1.122 3 D CA -0.504 53.546 54.000 0.083 0.000 1.096 3 D CB 0.351 41.239 40.800 0.147 0.000 1.282 3 D HN 0.382 nan 8.370 nan 0.000 0.619 4 A N -0.629 122.206 122.820 0.026 0.000 1.940 4 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 4 A C 1.933 179.412 177.584 -0.174 0.000 1.176 4 A CA 1.244 53.204 52.037 -0.129 0.000 0.631 4 A CB -1.142 17.687 19.000 -0.285 0.000 0.814 4 A HN 0.521 nan 8.150 nan 0.000 0.446 5 F N -0.416 119.543 119.950 0.015 0.000 2.163 5 F HA -0.075 4.451 4.527 -0.001 0.000 0.297 5 F C 2.784 178.588 175.800 0.006 0.000 1.094 5 F CA 1.634 59.641 58.000 0.012 0.000 1.290 5 F CB -0.934 38.071 39.000 0.009 0.000 1.017 5 F HN 0.084 nan 8.300 nan 0.000 0.483 6 T N -0.184 114.491 114.554 0.202 0.000 2.821 6 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 6 T C 2.111 176.846 174.700 0.058 0.000 1.046 6 T CA 0.996 63.159 62.100 0.105 0.000 1.139 6 T CB -0.155 68.765 68.868 0.087 0.000 0.871 6 T HN 0.097 nan 8.240 nan 0.000 0.454 7 K N 0.727 121.153 120.400 0.044 0.000 2.063 7 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 7 K C 2.413 179.021 176.600 0.013 0.000 1.048 7 K CA 1.341 57.640 56.287 0.019 0.000 0.928 7 K CB -0.273 32.231 32.500 0.007 0.000 0.713 7 K HN 0.301 nan 8.250 nan 0.000 0.442 8 A N 1.166 123.994 122.820 0.013 0.000 1.898 8 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 8 A C 2.084 179.682 177.584 0.024 0.000 1.181 8 A CA 1.185 53.230 52.037 0.013 0.000 0.620 8 A CB -0.454 18.550 19.000 0.007 0.000 0.819 8 A HN 0.288 nan 8.150 nan 0.000 0.442 9 I N -0.378 120.214 120.570 0.037 0.000 2.208 9 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 9 I C 2.337 178.456 176.117 0.004 0.000 1.097 9 I CA 1.196 62.510 61.300 0.023 0.000 1.363 9 I CB -0.211 37.809 38.000 0.034 0.000 1.051 9 I HN 0.160 nan 8.210 nan 0.000 0.413 10 V N 0.763 120.682 119.914 0.008 0.000 2.343 10 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 10 V C 2.620 178.713 176.094 -0.002 0.000 1.051 10 V CA 1.972 64.272 62.300 -0.000 0.000 1.036 10 V CB -0.991 30.834 31.823 0.004 0.000 0.654 10 V HN 0.504 nan 8.190 nan 0.000 0.451 11 A N -0.034 122.787 122.820 0.002 0.000 1.898 11 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 11 A C 2.415 180.000 177.584 0.001 0.000 1.181 11 A CA 1.838 53.876 52.037 0.002 0.000 0.620 11 A CB -0.754 18.248 19.000 0.005 0.000 0.819 11 A HN 0.548 nan 8.150 nan 0.000 0.442 12 A N -0.009 122.813 122.820 0.002 0.000 1.972 12 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 12 A C 1.787 179.361 177.584 -0.018 0.000 1.169 12 A CA 2.133 54.171 52.037 0.001 0.000 0.635 12 A CB -0.664 18.340 19.000 0.008 0.000 0.810 12 A HN 0.607 nan 8.150 nan 0.000 0.446 13 D N -0.295 120.088 120.400 -0.028 0.000 2.144 13 D HA -0.086 4.553 4.640 -0.001 0.000 0.200 13 D C 1.736 178.020 176.300 -0.027 0.000 0.978 13 D CA 0.926 54.901 54.000 -0.042 0.000 0.833 13 D CB -0.211 40.563 40.800 -0.043 0.000 0.961 13 D HN 0.413 nan 8.370 nan 0.000 0.470 14 L N -0.125 121.089 121.223 -0.015 0.000 2.191 14 L HA -0.050 4.289 4.340 -0.001 0.000 0.212 14 L C 2.340 179.206 176.870 -0.005 0.000 1.103 14 L CA 0.898 55.733 54.840 -0.009 0.000 0.769 14 L CB -0.273 41.783 42.059 -0.005 0.000 0.908 14 L HN 0.063 nan 8.230 nan 0.000 0.438 15 R N -0.092 120.407 120.500 -0.003 0.000 2.299 15 R HA 0.102 4.441 4.340 -0.001 0.000 0.197 15 R C 1.278 177.581 176.300 0.004 0.000 0.971 15 R CA 0.605 56.708 56.100 0.005 0.000 1.030 15 R CB 0.028 30.335 30.300 0.013 0.000 0.932 15 R HN 0.408 nan 8.270 nan 0.000 0.477 16 G N 1.308 110.102 108.800 -0.010 0.000 2.176 16 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.252 16 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.252 16 G C -0.193 174.699 174.900 -0.012 0.000 1.024 16 G CA 0.435 45.524 45.100 -0.018 0.000 0.755 16 G HN 0.313 nan 8.290 nan 0.000 0.507 17 S N -0.867 114.825 115.700 -0.013 0.000 2.566 17 S HA 0.764 5.233 4.470 -0.001 0.000 0.298 17 S C 0.061 174.656 174.600 -0.008 0.000 1.083 17 S CA -0.763 57.464 58.200 0.046 0.000 0.978 17 S CB 1.290 64.534 63.200 0.073 0.000 1.073 17 S HN 0.306 nan 8.310 nan 0.000 0.491 18 F N 1.415 121.371 119.950 0.011 0.000 2.545 18 F HA 0.142 4.669 4.527 -0.001 0.000 0.348 18 F C 0.758 176.567 175.800 0.016 0.000 1.163 18 F CA -0.338 57.670 58.000 0.014 0.000 1.331 18 F CB 0.150 39.158 39.000 0.012 0.000 1.138 18 F HN 0.330 nan 8.300 nan 0.000 0.602 19 L N 2.390 123.719 121.223 0.177 0.000 2.525 19 L HA 0.034 4.374 4.340 -0.001 0.000 0.278 19 L C 0.628 177.567 176.870 0.114 0.000 1.218 19 L CA -0.207 54.702 54.840 0.115 0.000 0.878 19 L CB 0.088 42.207 42.059 0.099 0.000 1.127 19 L HN 0.734 nan 8.230 nan 0.000 0.492 20 S N 0.905 116.651 115.700 0.077 0.000 2.624 20 S HA 0.129 4.599 4.470 -0.001 0.000 0.263 20 S C 0.839 175.467 174.600 0.047 0.000 1.287 20 S CA -0.709 57.526 58.200 0.058 0.000 0.990 20 S CB 1.364 64.589 63.200 0.042 0.000 0.950 20 S HN 0.638 nan 8.310 nan 0.000 0.561 21 E N 0.287 120.508 120.200 0.035 0.000 2.085 21 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 21 E C 2.119 178.734 176.600 0.025 0.000 0.994 21 E CA 1.444 57.861 56.400 0.028 0.000 0.801 21 E CB -0.220 29.492 29.700 0.019 0.000 0.743 21 E HN 0.688 nan 8.360 nan 0.000 0.453 22 Q N 0.458 120.270 119.800 0.021 0.000 2.050 22 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 22 Q C 1.865 177.873 176.000 0.013 0.000 0.980 22 Q CA 1.765 57.577 55.803 0.014 0.000 0.840 22 Q CB -0.039 28.706 28.738 0.012 0.000 0.898 22 Q HN 0.439 nan 8.270 nan 0.000 0.424 23 E N 0.055 120.266 120.200 0.019 0.000 2.072 23 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 23 E C 2.278 178.890 176.600 0.021 0.000 0.985 23 E CA 0.917 57.326 56.400 0.015 0.000 0.801 23 E CB -0.074 29.642 29.700 0.026 0.000 0.750 23 E HN 0.305 nan 8.360 nan 0.000 0.452 24 L N 1.303 122.550 121.223 0.040 0.000 2.083 24 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 24 L C 1.970 178.865 176.870 0.043 0.000 1.083 24 L CA 0.731 55.604 54.840 0.055 0.000 0.752 24 L CB -0.384 41.710 42.059 0.060 0.000 0.899 24 L HN 0.131 nan 8.230 nan 0.000 0.433 25 N N -0.702 118.015 118.700 0.027 0.000 2.244 25 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 25 N C 1.901 177.416 175.510 0.008 0.000 1.016 25 N CA 0.829 53.891 53.050 0.020 0.000 0.866 25 N CB -0.189 38.306 38.487 0.014 0.000 0.980 25 N HN 0.254 nan 8.380 nan 0.000 0.430 26 Q N 0.494 120.289 119.800 -0.008 0.000 2.230 26 Q HA 0.132 4.471 4.340 -0.001 0.000 0.202 26 Q C 2.157 178.117 176.000 -0.067 0.000 0.963 26 Q CA 0.456 56.238 55.803 -0.034 0.000 0.866 26 Q CB -0.105 28.607 28.738 -0.044 0.000 0.931 26 Q HN 0.424 nan 8.270 nan 0.000 0.452 27 L N -0.521 120.667 121.223 -0.059 0.000 2.095 27 L HA -0.106 4.234 4.340 -0.001 0.000 0.204 27 L C 2.230 179.137 176.870 0.062 0.000 1.080 27 L CA 1.215 56.002 54.840 -0.088 0.000 0.759 27 L CB -0.646 41.420 42.059 0.012 0.000 0.914 27 L HN 0.112 nan 8.230 nan 0.000 0.439 28 T N -0.422 114.178 114.554 0.077 0.000 2.720 28 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 28 T C 1.765 176.501 174.700 0.061 0.000 1.037 28 T CA 1.738 63.888 62.100 0.083 0.000 1.144 28 T CB -0.377 68.526 68.868 0.059 0.000 0.864 28 T HN 0.369 nan 8.240 nan 0.000 0.444 29 N N 0.754 119.472 118.700 0.030 0.000 2.244 29 N HA -0.028 4.711 4.740 -0.001 0.000 0.183 29 N C 2.041 177.565 175.510 0.023 0.000 1.016 29 N CA 0.675 53.738 53.050 0.021 0.000 0.866 29 N CB -0.157 38.334 38.487 0.006 0.000 0.980 29 N HN 0.370 nan 8.380 nan 0.000 0.430 30 L N 0.900 122.126 121.223 0.004 0.000 2.046 30 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 30 L C 2.242 179.171 176.870 0.098 0.000 1.077 30 L CA 0.828 55.674 54.840 0.010 0.000 0.747 30 L CB -0.182 41.805 42.059 -0.120 0.000 0.896 30 L HN -0.061 nan 8.230 nan 0.000 0.432 31 V N 0.160 120.169 119.914 0.158 0.000 2.332 31 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 31 V C 2.590 178.741 176.094 0.095 0.000 1.055 31 V CA 2.165 64.564 62.300 0.166 0.000 1.038 31 V CB -0.682 31.243 31.823 0.170 0.000 0.651 31 V HN 0.481 nan 8.190 nan 0.000 0.450 32 K N -0.137 120.306 120.400 0.072 0.000 2.097 32 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 32 K C 1.807 178.434 176.600 0.046 0.000 1.049 32 K CA 1.401 57.718 56.287 0.050 0.000 0.933 32 K CB -0.013 32.511 32.500 0.039 0.000 0.717 32 K HN 0.399 nan 8.250 nan 0.000 0.442 33 E N 0.310 120.539 120.200 0.048 0.000 2.489 33 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 33 E C 1.568 178.200 176.600 0.054 0.000 1.057 33 E CA 0.403 56.829 56.400 0.044 0.000 0.866 33 E CB 0.512 30.233 29.700 0.036 0.000 0.916 33 E HN 0.373 nan 8.360 nan 0.000 0.500 34 S N 0.623 116.363 115.700 0.066 0.000 2.447 34 S HA -0.073 4.396 4.470 -0.001 0.000 0.233 34 S C 1.621 176.256 174.600 0.060 0.000 1.006 34 S CA 0.525 58.770 58.200 0.075 0.000 0.957 34 S CB -0.022 63.235 63.200 0.095 0.000 0.773 34 S HN 0.091 nan 8.310 nan 0.000 0.507 35 N N 2.176 120.905 118.700 0.048 0.000 2.171 35 N HA 0.040 4.779 4.740 -0.001 0.000 0.184 35 N C 1.615 177.149 175.510 0.041 0.000 1.021 35 N CA 1.255 54.329 53.050 0.040 0.000 0.854 35 N CB -0.320 38.186 38.487 0.033 0.000 0.994 35 N HN 0.547 nan 8.380 nan 0.000 0.426 36 K N 0.788 121.213 120.400 0.042 0.000 2.063 36 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 36 K C 2.110 178.742 176.600 0.053 0.000 1.048 36 K CA 0.947 57.260 56.287 0.043 0.000 0.928 36 K CB -0.075 32.449 32.500 0.040 0.000 0.713 36 K HN 0.122 nan 8.250 nan 0.000 0.442 37 R N 1.232 121.768 120.500 0.059 0.000 2.091 37 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 37 R C 2.161 178.501 176.300 0.067 0.000 1.136 37 R CA 1.302 57.444 56.100 0.070 0.000 0.959 37 R CB -0.250 30.097 30.300 0.079 0.000 0.856 37 R HN 0.145 nan 8.270 nan 0.000 0.437 38 L N 0.518 121.776 121.223 0.058 0.000 2.083 38 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 38 L C 2.013 178.910 176.870 0.046 0.000 1.083 38 L CA 1.158 56.028 54.840 0.050 0.000 0.752 38 L CB -0.451 41.633 42.059 0.041 0.000 0.899 38 L HN 0.251 nan 8.230 nan 0.000 0.433 39 D N 0.186 120.614 120.400 0.046 0.000 2.117 39 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 39 D C 2.220 178.553 176.300 0.056 0.000 0.987 39 D CA 1.533 55.560 54.000 0.045 0.000 0.829 39 D CB 0.082 40.907 40.800 0.043 0.000 0.961 39 D HN 0.319 nan 8.370 nan 0.000 0.460 40 A N 0.725 123.584 122.820 0.065 0.000 1.902 40 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 40 A C 2.562 180.197 177.584 0.084 0.000 1.181 40 A CA 1.208 53.293 52.037 0.081 0.000 0.623 40 A CB -0.728 18.325 19.000 0.088 0.000 0.818 40 A HN 0.141 nan 8.150 nan 0.000 0.443 41 V N 0.850 120.808 119.914 0.074 0.000 2.343 41 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 41 V C 2.419 178.540 176.094 0.046 0.000 1.051 41 V CA 2.234 64.572 62.300 0.064 0.000 1.036 41 V CB -1.110 30.750 31.823 0.061 0.000 0.654 41 V HN 0.696 nan 8.190 nan 0.000 0.451 42 N N 0.634 119.358 118.700 0.040 0.000 2.223 42 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 42 N C 1.719 177.238 175.510 0.015 0.000 1.016 42 N CA 1.544 54.608 53.050 0.024 0.000 0.863 42 N CB -0.283 38.219 38.487 0.025 0.000 0.983 42 N HN 0.437 nan 8.380 nan 0.000 0.429 43 A N 0.215 123.058 122.820 0.039 0.000 1.933 43 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 43 A C 2.276 179.870 177.584 0.017 0.000 1.175 43 A CA 1.026 53.091 52.037 0.047 0.000 0.628 43 A CB -0.568 18.497 19.000 0.108 0.000 0.814 43 A HN 0.370 nan 8.150 nan 0.000 0.444 44 I N -1.109 119.488 120.570 0.044 0.000 2.233 44 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 44 I C 2.590 178.692 176.117 -0.025 0.000 1.093 44 I CA 1.579 62.902 61.300 0.038 0.000 1.380 44 I CB -0.679 37.372 38.000 0.085 0.000 1.067 44 I HN 0.201 nan 8.210 nan 0.000 0.413 45 T N 0.538 115.079 114.554 -0.022 0.000 2.684 45 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 45 T C 1.829 176.493 174.700 -0.060 0.000 1.036 45 T CA 1.668 63.747 62.100 -0.036 0.000 1.148 45 T CB -0.664 68.195 68.868 -0.015 0.000 0.863 45 T HN 0.582 nan 8.240 nan 0.000 0.436 46 G N 0.951 109.707 108.800 -0.072 0.000 2.598 46 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.215 46 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.215 46 G C 1.137 175.933 174.900 -0.173 0.000 1.131 46 G CA 0.261 45.303 45.100 -0.096 0.000 0.785 46 G HN 0.451 nan 8.290 nan 0.000 0.539 47 N N -0.116 118.433 118.700 -0.252 0.000 2.299 47 N HA 0.213 4.952 4.740 -0.001 0.000 0.246 47 N C 1.798 177.152 175.510 -0.260 0.000 1.254 47 N CA 0.423 53.217 53.050 -0.428 0.000 0.879 47 N CB 1.065 38.917 38.487 -1.058 0.000 1.214 47 N HN 0.204 nan 8.380 nan 0.000 0.510 48 A N 1.300 124.039 122.820 -0.134 0.000 1.883 48 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 48 A C 2.367 179.929 177.584 -0.037 0.000 1.186 48 A CA 1.998 53.998 52.037 -0.062 0.000 0.624 48 A CB -0.511 18.460 19.000 -0.048 0.000 0.822 48 A HN 0.287 nan 8.150 nan 0.000 0.444 49 A N -0.240 122.554 122.820 -0.043 0.000 1.908 49 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 49 A C 1.991 179.571 177.584 -0.007 0.000 1.181 49 A CA 2.269 54.297 52.037 -0.016 0.000 0.627 49 A CB -0.461 18.529 19.000 -0.017 0.000 0.818 49 A HN 0.626 nan 8.150 nan 0.000 0.445 50 E N 0.138 120.319 120.200 -0.033 0.000 2.112 50 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 50 E C 1.631 178.265 176.600 0.057 0.000 0.979 50 E CA 1.049 57.449 56.400 0.000 0.000 0.814 50 E CB -0.447 29.250 29.700 -0.004 0.000 0.762 50 E HN 0.613 nan 8.360 nan 0.000 0.460 51 I N 0.379 120.989 120.570 0.066 0.000 2.163 51 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 51 I C 2.252 178.408 176.117 0.066 0.000 1.085 51 I CA 1.203 62.571 61.300 0.113 0.000 1.347 51 I CB -0.257 37.815 38.000 0.119 0.000 1.044 51 I HN 0.181 nan 8.210 nan 0.000 0.408 52 I N -0.024 120.579 120.570 0.055 0.000 2.202 52 I HA -0.298 3.872 4.170 -0.001 0.000 0.242 52 I C 2.804 178.965 176.117 0.074 0.000 1.091 52 I CA 1.711 63.049 61.300 0.063 0.000 1.368 52 I CB -0.419 37.619 38.000 0.064 0.000 1.058 52 I HN 0.274 nan 8.210 nan 0.000 0.410 53 S N 0.324 116.061 115.700 0.062 0.000 2.383 53 S HA -0.263 4.206 4.470 -0.001 0.000 0.227 53 S C 1.765 176.334 174.600 -0.052 0.000 1.026 53 S CA 1.967 60.210 58.200 0.072 0.000 0.981 53 S CB -0.358 62.859 63.200 0.030 0.000 0.818 53 S HN 0.468 nan 8.310 nan 0.000 0.472 54 D N 1.168 121.517 120.400 -0.085 0.000 2.097 54 D HA 0.035 4.675 4.640 -0.001 0.000 0.197 54 D C 2.179 178.469 176.300 -0.016 0.000 0.984 54 D CA 1.506 55.446 54.000 -0.101 0.000 0.826 54 D CB -0.558 40.216 40.800 -0.044 0.000 0.973 54 D HN 0.490 nan 8.370 nan 0.000 0.460 55 A N 0.557 123.375 122.820 -0.002 0.000 1.883 55 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 55 A C 2.371 179.929 177.584 -0.043 0.000 1.186 55 A CA 2.452 54.474 52.037 -0.025 0.000 0.624 55 A CB -1.205 17.782 19.000 -0.021 0.000 0.822 55 A HN 0.339 nan 8.150 nan 0.000 0.444 56 A N -0.862 121.976 122.820 0.031 0.000 1.877 56 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 56 A C 1.990 179.641 177.584 0.112 0.000 1.186 56 A CA 2.027 54.083 52.037 0.032 0.000 0.620 56 A CB -0.966 18.195 19.000 0.268 0.000 0.822 56 A HN 0.627 nan 8.150 nan 0.000 0.443 57 H N -0.108 118.999 119.070 0.062 0.000 2.319 57 H HA -0.084 4.471 4.556 -0.001 0.000 0.299 57 H C 2.037 177.380 175.328 0.025 0.000 1.092 57 H CA 1.928 58.031 56.048 0.091 0.000 1.302 57 H CB -0.190 29.610 29.762 0.064 0.000 1.373 57 H HN 0.504 nan 8.280 nan 0.000 0.497 58 K N -0.321 120.138 120.400 0.097 0.000 2.097 58 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 58 K C 2.069 178.623 176.600 -0.077 0.000 1.050 58 K CA 0.922 57.213 56.287 0.006 0.000 0.938 58 K CB -0.205 32.281 32.500 -0.023 0.000 0.718 58 K HN 0.062 nan 8.250 nan 0.000 0.442 59 L N 0.259 121.351 121.223 -0.217 0.000 2.017 59 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 59 L C 1.655 178.330 176.870 -0.325 0.000 1.073 59 L CA 1.787 56.400 54.840 -0.377 0.000 0.745 59 L CB -0.329 41.317 42.059 -0.687 0.000 0.894 59 L HN 0.035 nan 8.230 nan 0.000 0.432 60 F N -0.570 119.388 119.950 0.013 0.000 2.661 60 F HA 0.178 4.703 4.527 -0.002 0.000 0.298 60 F C 2.317 178.115 175.800 -0.004 0.000 1.137 60 F CA 0.485 58.484 58.000 -0.001 0.000 1.454 60 F CB -1.314 37.678 39.000 -0.014 0.000 1.103 60 F HN 0.170 nan 8.300 nan 0.000 0.577 61 A N -0.112 122.780 122.820 0.119 0.000 1.935 61 A HA -0.063 4.256 4.320 -0.001 0.000 0.214 61 A C 2.101 179.709 177.584 0.040 0.000 1.178 61 A CA 1.013 53.093 52.037 0.072 0.000 0.640 61 A CB -0.425 18.610 19.000 0.058 0.000 0.825 61 A HN 0.345 nan 8.150 nan 0.000 0.447 62 E N -0.343 119.865 120.200 0.013 0.000 2.158 62 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 62 E C 0.221 176.828 176.600 0.012 0.000 0.982 62 E CA 0.670 57.069 56.400 -0.001 0.000 0.823 62 E CB 0.055 29.738 29.700 -0.029 0.000 0.766 62 E HN 0.632 nan 8.360 nan 0.000 0.468 63 Q N 0.560 120.380 119.800 0.033 0.000 2.907 63 Q HA 0.106 4.445 4.340 -0.001 0.000 0.262 63 Q C 0.198 176.268 176.000 0.117 0.000 0.997 63 Q CA -0.099 55.738 55.803 0.056 0.000 0.797 63 Q CB 1.257 30.018 28.738 0.038 0.000 1.228 63 Q HN 0.162 nan 8.270 nan 0.000 0.466 64 T N -2.672 111.931 114.554 0.082 0.000 3.007 64 T HA -0.155 4.194 4.350 -0.001 0.000 0.270 64 T C 1.244 175.974 174.700 0.049 0.000 1.107 64 T CA 1.354 63.499 62.100 0.076 0.000 1.118 64 T CB -0.035 68.858 68.868 0.042 0.000 0.889 64 T HN 0.515 nan 8.240 nan 0.000 0.506 65 D N 1.670 122.095 120.400 0.042 0.000 2.264 65 D HA -0.086 4.554 4.640 -0.001 0.000 0.208 65 D C 1.967 178.282 176.300 0.026 0.000 0.966 65 D CA 0.514 54.524 54.000 0.017 0.000 0.864 65 D CB -0.385 40.423 40.800 0.012 0.000 0.933 65 D HN 0.430 nan 8.370 nan 0.000 0.499 66 L N 0.538 121.811 121.223 0.083 0.000 2.217 66 L HA 0.024 4.363 4.340 -0.001 0.000 0.211 66 L C 2.264 179.156 176.870 0.037 0.000 1.107 66 L CA 0.709 55.615 54.840 0.110 0.000 0.783 66 L CB -0.324 41.902 42.059 0.279 0.000 0.919 66 L HN 0.098 nan 8.230 nan 0.000 0.442 67 I N -3.711 116.855 120.570 -0.007 0.000 3.914 67 I HA 0.223 4.393 4.170 -0.001 0.000 0.333 67 I C 0.582 176.685 176.117 -0.023 0.000 1.449 67 I CA -0.301 60.965 61.300 -0.056 0.000 1.135 67 I CB 0.001 37.905 38.000 -0.160 0.000 1.073 67 I HN -0.025 nan 8.210 nan 0.000 0.401 68 R N 1.650 122.093 120.500 -0.095 0.000 2.720 68 R HA 0.531 4.870 4.340 -0.001 0.000 0.272 68 R C -2.524 173.451 176.300 -0.543 0.000 0.991 68 R CA -1.922 54.037 56.100 -0.236 0.000 1.010 68 R CB 0.665 30.870 30.300 -0.157 0.000 1.141 68 R HN -0.081 nan 8.270 nan 0.000 0.494 69 P HA -0.080 nan 4.420 nan 0.000 0.261 69 P C 0.519 177.574 177.300 -0.409 0.000 1.173 69 P CA 1.216 63.702 63.100 -1.023 0.000 0.760 69 P CB 0.461 31.769 31.700 -0.653 0.000 0.783 70 G N 1.797 110.453 108.800 -0.240 0.000 2.234 70 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.235 70 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.235 70 G C 0.579 175.457 174.900 -0.036 0.000 0.997 70 G CA -0.170 44.878 45.100 -0.086 0.000 0.623 70 G HN 0.894 nan 8.290 nan 0.000 0.514 71 G N -0.608 108.164 108.800 -0.047 0.000 2.476 71 G HA2 0.468 4.427 3.960 -0.001 0.000 0.286 71 G HA3 0.468 4.427 3.960 -0.001 0.000 0.286 71 G C 0.618 175.564 174.900 0.077 0.000 1.177 71 G CA 0.334 45.444 45.100 0.016 0.000 0.870 71 G HN 0.230 nan 8.290 nan 0.000 0.528 72 N N 0.413 119.157 118.700 0.073 0.000 2.461 72 N HA 0.006 4.745 4.740 -0.001 0.000 0.188 72 N C 1.419 176.981 175.510 0.087 0.000 1.134 72 N CA 0.404 53.501 53.050 0.078 0.000 0.878 72 N CB 0.169 38.691 38.487 0.057 0.000 0.972 72 N HN 0.437 nan 8.380 nan 0.000 0.456 73 A N -0.077 122.793 122.820 0.084 0.000 2.630 73 A HA 0.148 4.467 4.320 -0.001 0.000 0.290 73 A C -0.637 176.940 177.584 -0.012 0.000 1.267 73 A CA -0.396 51.649 52.037 0.013 0.000 0.950 73 A CB -0.179 18.786 19.000 -0.058 0.000 1.144 73 A HN 0.402 nan 8.150 nan 0.000 0.527 74 Y N 0.576 120.830 120.300 -0.077 0.000 2.477 74 Y HA 0.592 5.142 4.550 0.000 0.000 0.347 74 Y C -2.779 173.097 175.900 -0.040 0.000 0.981 74 Y CA -2.101 55.955 58.100 -0.074 0.000 1.033 74 Y CB 2.443 40.862 38.460 -0.068 0.000 1.245 74 Y HN 0.131 nan 8.280 nan 0.000 0.455 75 P HA 0.146 nan 4.420 nan 0.000 0.341 75 P C -0.075 176.988 177.300 -0.394 0.000 1.332 75 P CA 0.280 62.849 63.100 -0.885 0.000 0.769 75 P CB 1.002 32.239 31.700 -0.771 0.000 1.726 76 N N -0.541 117.970 118.700 -0.315 0.000 2.137 76 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 76 N C 1.954 177.394 175.510 -0.116 0.000 1.017 76 N CA 1.097 54.040 53.050 -0.178 0.000 0.859 76 N CB -0.705 37.700 38.487 -0.138 0.000 1.002 76 N HN 0.354 nan 8.380 nan 0.000 0.428 77 R N 0.907 121.342 120.500 -0.109 0.000 2.081 77 R HA 0.008 4.347 4.340 -0.001 0.000 0.235 77 R C 2.045 178.326 176.300 -0.032 0.000 1.131 77 R CA 1.132 57.198 56.100 -0.057 0.000 0.960 77 R CB 0.061 30.331 30.300 -0.050 0.000 0.856 77 R HN 0.197 nan 8.270 nan 0.000 0.436 78 R N -0.323 120.152 120.500 -0.041 0.000 2.073 78 R HA -0.099 4.240 4.340 -0.001 0.000 0.229 78 R C 2.299 178.601 176.300 0.004 0.000 1.120 78 R CA 1.443 57.544 56.100 0.000 0.000 0.967 78 R CB -0.300 30.011 30.300 0.018 0.000 0.862 78 R HN 0.184 nan 8.270 nan 0.000 0.436 79 M N 1.008 120.581 119.600 -0.045 0.000 2.080 79 M HA -0.143 4.336 4.480 -0.001 0.000 0.260 79 M C 2.131 178.438 176.300 0.013 0.000 1.068 79 M CA 1.957 57.227 55.300 -0.049 0.000 1.109 79 M CB -0.502 32.017 32.600 -0.136 0.000 1.342 79 M HN 0.130 nan 8.290 nan 0.000 0.405 80 A N -0.246 122.573 122.820 -0.002 0.000 1.892 80 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 80 A C 2.403 180.014 177.584 0.046 0.000 1.188 80 A CA 2.566 54.615 52.037 0.020 0.000 0.631 80 A CB -1.583 17.419 19.000 0.003 0.000 0.822 80 A HN 0.705 nan 8.150 nan 0.000 0.447 81 A N -1.326 121.523 122.820 0.048 0.000 1.933 81 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 81 A C 2.404 180.049 177.584 0.102 0.000 1.175 81 A CA 1.686 53.766 52.037 0.071 0.000 0.628 81 A CB -1.389 17.653 19.000 0.070 0.000 0.814 81 A HN 0.828 nan 8.150 nan 0.000 0.444 82 C N -0.380 118.985 119.300 0.109 0.000 2.436 82 C HA -0.055 4.404 4.460 -0.001 0.000 0.277 82 C C 2.623 177.698 174.990 0.140 0.000 1.241 82 C CA 1.241 60.342 59.018 0.140 0.000 1.721 82 C CB -1.569 26.285 27.740 0.190 0.000 2.043 82 C HN 0.591 nan 8.230 nan 0.000 0.472 83 L N 0.720 122.025 121.223 0.136 0.000 2.042 83 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 83 L C 3.021 179.949 176.870 0.096 0.000 1.076 83 L CA 1.988 56.902 54.840 0.123 0.000 0.749 83 L CB -0.898 41.227 42.059 0.111 0.000 0.893 83 L HN 0.428 nan 8.230 nan 0.000 0.432 84 R N 0.426 120.978 120.500 0.086 0.000 2.091 84 R HA -0.199 4.140 4.340 -0.001 0.000 0.238 84 R C 1.740 178.095 176.300 0.092 0.000 1.136 84 R CA 2.119 58.265 56.100 0.077 0.000 0.959 84 R CB -0.233 30.108 30.300 0.068 0.000 0.856 84 R HN 0.318 nan 8.270 nan 0.000 0.437 85 D N 0.296 120.767 120.400 0.117 0.000 2.144 85 D HA -0.163 4.476 4.640 -0.001 0.000 0.199 85 D C 1.965 178.344 176.300 0.132 0.000 0.984 85 D CA 1.454 55.542 54.000 0.146 0.000 0.834 85 D CB -0.124 40.799 40.800 0.205 0.000 0.955 85 D HN 0.312 nan 8.370 nan 0.000 0.465 86 M N 0.048 119.716 119.600 0.113 0.000 2.117 86 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 86 M C 2.200 178.553 176.300 0.088 0.000 1.065 86 M CA 1.167 56.528 55.300 0.101 0.000 1.114 86 M CB -0.208 32.446 32.600 0.090 0.000 1.361 86 M HN 0.006 nan 8.290 nan 0.000 0.408 87 E N 1.100 121.342 120.200 0.070 0.000 2.058 87 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 87 E C 1.875 178.484 176.600 0.015 0.000 0.997 87 E CA 1.452 57.874 56.400 0.036 0.000 0.801 87 E CB -0.081 29.638 29.700 0.031 0.000 0.746 87 E HN 0.469 nan 8.360 nan 0.000 0.450 88 I N 0.610 121.214 120.570 0.056 0.000 2.179 88 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 88 I C 2.369 178.572 176.117 0.144 0.000 1.088 88 I CA 1.035 62.394 61.300 0.098 0.000 1.357 88 I CB -0.185 37.913 38.000 0.164 0.000 1.051 88 I HN 0.198 nan 8.210 nan 0.000 0.409 89 I N -0.089 120.557 120.570 0.127 0.000 2.179 89 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 89 I C 2.455 178.586 176.117 0.024 0.000 1.088 89 I CA 1.119 62.486 61.300 0.111 0.000 1.357 89 I CB -0.291 37.782 38.000 0.121 0.000 1.051 89 I HN 0.213 nan 8.210 nan 0.000 0.409 90 L N 0.928 122.165 121.223 0.023 0.000 2.083 90 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 90 L C 2.595 179.354 176.870 -0.185 0.000 1.083 90 L CA 1.745 56.573 54.840 -0.020 0.000 0.752 90 L CB -0.615 41.482 42.059 0.064 0.000 0.899 90 L HN 0.095 nan 8.230 nan 0.000 0.433 91 R N -2.091 118.245 120.500 -0.273 0.000 2.066 91 R HA -0.202 4.137 4.340 -0.001 0.000 0.232 91 R C 2.267 177.957 176.300 -1.016 0.000 1.131 91 R CA 1.866 57.594 56.100 -0.620 0.000 0.955 91 R CB -0.441 29.488 30.300 -0.618 0.000 0.851 91 R HN 0.380 nan 8.270 nan 0.000 0.432 92 Y N -0.326 119.657 120.300 -0.530 0.000 2.293 92 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 92 Y C 2.227 177.951 175.900 -0.294 0.000 1.137 92 Y CA 0.973 58.853 58.100 -0.367 0.000 1.202 92 Y CB -0.206 38.169 38.460 -0.141 0.000 0.990 92 Y HN -0.109 nan 8.280 nan 0.000 0.537 93 V N -0.258 119.534 119.914 -0.203 0.000 2.343 93 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 93 V C 2.385 178.311 176.094 -0.279 0.000 1.051 93 V CA 2.180 64.285 62.300 -0.324 0.000 1.036 93 V CB -1.037 30.380 31.823 -0.676 0.000 0.654 93 V HN 0.574 nan 8.190 nan 0.000 0.451 94 S N -0.964 114.581 115.700 -0.257 0.000 2.402 94 S HA -0.199 4.270 4.470 -0.001 0.000 0.229 94 S C 2.007 176.590 174.600 -0.028 0.000 1.021 94 S CA 1.222 59.341 58.200 -0.135 0.000 0.974 94 S CB -0.639 62.482 63.200 -0.132 0.000 0.800 94 S HN 0.520 nan 8.310 nan 0.000 0.484 95 Y N 2.512 122.734 120.300 -0.130 0.000 2.128 95 Y HA 0.083 4.633 4.550 -0.001 0.000 0.284 95 Y C 3.090 178.902 175.900 -0.148 0.000 1.154 95 Y CA 0.004 58.035 58.100 -0.116 0.000 1.149 95 Y CB -1.516 36.885 38.460 -0.098 0.000 0.976 95 Y HN 0.399 nan 8.280 nan 0.000 0.505 96 A N -0.363 122.405 122.820 -0.086 0.000 1.933 96 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 96 A C 2.293 179.599 177.584 -0.463 0.000 1.175 96 A CA 1.559 53.344 52.037 -0.420 0.000 0.628 96 A CB -1.038 17.471 19.000 -0.818 0.000 0.814 96 A HN 0.383 nan 8.150 nan 0.000 0.444 97 L N -1.040 120.048 121.223 -0.225 0.000 2.141 97 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 97 L C 2.186 179.102 176.870 0.076 0.000 1.094 97 L CA 1.579 56.457 54.840 0.062 0.000 0.763 97 L CB -0.497 41.644 42.059 0.136 0.000 0.908 97 L HN 0.383 nan 8.230 nan 0.000 0.437 98 L N -0.456 120.798 121.223 0.050 0.000 2.072 98 L HA -0.004 4.335 4.340 -0.001 0.000 0.205 98 L C 2.459 179.369 176.870 0.067 0.000 1.079 98 L CA 1.970 56.849 54.840 0.065 0.000 0.752 98 L CB -0.966 41.130 42.059 0.062 0.000 0.906 98 L HN 0.217 nan 8.230 nan 0.000 0.436 99 A N -0.642 122.198 122.820 0.034 0.000 1.969 99 A HA 0.149 4.468 4.320 -0.001 0.000 0.218 99 A C 1.872 179.491 177.584 0.058 0.000 1.169 99 A CA 1.167 53.229 52.037 0.042 0.000 0.635 99 A CB -1.188 17.809 19.000 -0.004 0.000 0.810 99 A HN 0.959 nan 8.150 nan 0.000 0.445 100 G N -1.228 107.605 108.800 0.055 0.000 2.160 100 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.251 100 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.251 100 G C -0.196 174.771 174.900 0.112 0.000 1.008 100 G CA 0.729 45.894 45.100 0.108 0.000 0.724 100 G HN 0.876 nan 8.290 nan 0.000 0.514 101 D N -2.044 118.370 120.400 0.023 0.000 2.886 101 D HA 0.656 5.295 4.640 -0.001 0.000 0.216 101 D C 0.698 176.921 176.300 -0.128 0.000 1.256 101 D CA 0.370 54.382 54.000 0.019 0.000 0.844 101 D CB 0.695 41.503 40.800 0.014 0.000 1.669 101 D HN 0.507 nan 8.370 nan 0.000 0.513 102 A N 1.886 124.690 122.820 -0.028 0.000 2.238 102 A HA 0.063 4.382 4.320 -0.001 0.000 0.208 102 A C 1.901 179.458 177.584 -0.045 0.000 1.177 102 A CA 1.046 53.032 52.037 -0.084 0.000 0.804 102 A CB -0.525 18.558 19.000 0.138 0.000 0.823 102 A HN 0.544 nan 8.150 nan 0.000 0.482 103 S N -0.470 115.216 115.700 -0.023 0.000 2.382 103 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 103 S C 1.797 176.388 174.600 -0.015 0.000 1.027 103 S CA 1.382 59.575 58.200 -0.012 0.000 0.991 103 S CB -0.903 62.295 63.200 -0.003 0.000 0.823 103 S HN 0.511 nan 8.310 nan 0.000 0.469 104 V N 1.172 121.085 119.914 -0.002 0.000 2.358 104 V HA -0.051 4.068 4.120 -0.001 0.000 0.246 104 V C 2.326 178.444 176.094 0.041 0.000 1.047 104 V CA 1.871 64.204 62.300 0.054 0.000 1.035 104 V CB -0.500 31.400 31.823 0.129 0.000 0.658 104 V HN 0.560 nan 8.190 nan 0.000 0.452 105 L N 0.632 121.863 121.223 0.013 0.000 2.017 105 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 105 L C 2.405 179.212 176.870 -0.105 0.000 1.073 105 L CA 2.773 57.589 54.840 -0.039 0.000 0.745 105 L CB -0.971 41.061 42.059 -0.045 0.000 0.894 105 L HN 0.520 nan 8.230 nan 0.000 0.432 106 E N -0.243 119.920 120.200 -0.062 0.000 2.051 106 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 106 E C 1.816 178.364 176.600 -0.086 0.000 0.991 106 E CA 1.890 58.255 56.400 -0.058 0.000 0.799 106 E CB -0.297 29.389 29.700 -0.023 0.000 0.748 106 E HN 0.571 nan 8.360 nan 0.000 0.449 107 D N -0.324 120.028 120.400 -0.080 0.000 2.123 107 D HA -0.048 4.591 4.640 -0.001 0.000 0.200 107 D C 1.589 177.815 176.300 -0.124 0.000 0.976 107 D CA 0.971 54.924 54.000 -0.077 0.000 0.831 107 D CB -0.098 40.675 40.800 -0.045 0.000 0.974 107 D HN 0.201 nan 8.370 nan 0.000 0.469 108 R N -0.963 119.416 120.500 -0.202 0.000 2.362 108 R HA 0.235 4.574 4.340 -0.001 0.000 0.227 108 R C 1.189 177.147 176.300 -0.570 0.000 0.905 108 R CA -0.057 55.859 56.100 -0.307 0.000 1.067 108 R CB 0.670 30.837 30.300 -0.222 0.000 1.078 108 R HN 0.179 nan 8.270 nan 0.000 0.516 109 C N -1.228 117.774 119.300 -0.497 0.000 2.947 109 C HA 0.259 4.718 4.460 -0.001 0.000 0.453 109 C C 1.804 176.665 174.990 -0.216 0.000 1.467 109 C CA -0.188 58.560 59.018 -0.449 0.000 2.442 109 C CB -0.242 27.143 27.740 -0.593 0.000 2.794 109 C HN 0.340 nan 8.230 nan 0.000 0.543 110 L N 1.906 123.034 121.223 -0.157 0.000 2.240 110 L HA 0.088 4.427 4.340 -0.001 0.000 0.211 110 L C 0.596 177.422 176.870 -0.074 0.000 1.106 110 L CA 0.700 55.492 54.840 -0.080 0.000 0.793 110 L CB -0.801 41.234 42.059 -0.040 0.000 0.927 110 L HN 0.458 nan 8.230 nan 0.000 0.446 111 N N 1.134 119.782 118.700 -0.086 0.000 2.429 111 N HA 0.093 4.832 4.740 -0.001 0.000 0.271 111 N C 0.989 176.455 175.510 -0.073 0.000 1.272 111 N CA 1.141 54.151 53.050 -0.067 0.000 0.921 111 N CB 0.494 38.941 38.487 -0.066 0.000 1.128 111 N HN 0.336 nan 8.380 nan 0.000 0.481 112 G N 2.677 111.442 108.800 -0.058 0.000 2.162 112 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 112 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 112 G C 0.718 175.561 174.900 -0.095 0.000 0.976 112 G CA 0.442 45.504 45.100 -0.063 0.000 0.655 112 G HN 0.580 nan 8.290 nan 0.000 0.533 113 L N 0.917 122.072 121.223 -0.115 0.000 2.072 113 L HA 0.316 4.655 4.340 -0.001 0.000 0.205 113 L C 2.593 179.342 176.870 -0.202 0.000 1.079 113 L CA 2.974 57.681 54.840 -0.222 0.000 0.752 113 L CB -0.555 41.386 42.059 -0.197 0.000 0.906 113 L HN 0.353 nan 8.230 nan 0.000 0.436 114 K N -0.529 119.863 120.400 -0.015 0.000 2.063 114 K HA -0.249 4.070 4.320 -0.001 0.000 0.208 114 K C 1.854 178.493 176.600 0.065 0.000 1.048 114 K CA 1.908 58.256 56.287 0.101 0.000 0.928 114 K CB 0.009 32.562 32.500 0.087 0.000 0.713 114 K HN 0.318 nan 8.250 nan 0.000 0.442 115 E N -0.141 120.061 120.200 0.003 0.000 2.077 115 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 115 E C 1.949 178.542 176.600 -0.010 0.000 0.989 115 E CA 1.748 58.149 56.400 0.002 0.000 0.800 115 E CB -0.384 29.307 29.700 -0.014 0.000 0.746 115 E HN 0.293 nan 8.360 nan 0.000 0.452 116 T N 0.247 114.755 114.554 -0.077 0.000 2.652 116 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 116 T C 1.368 176.049 174.700 -0.031 0.000 1.039 116 T CA 1.426 63.460 62.100 -0.110 0.000 1.153 116 T CB -0.468 68.254 68.868 -0.244 0.000 0.863 116 T HN 0.149 nan 8.240 nan 0.000 0.428 117 Y N 1.014 121.322 120.300 0.014 0.000 2.181 117 Y HA -0.076 4.473 4.550 -0.001 0.000 0.288 117 Y C 2.606 178.517 175.900 0.019 0.000 1.146 117 Y CA -0.242 57.870 58.100 0.019 0.000 1.164 117 Y CB -1.198 37.275 38.460 0.022 0.000 0.982 117 Y HN 0.017 nan 8.280 nan 0.000 0.515 118 V N -0.254 119.764 119.914 0.174 0.000 2.343 118 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 118 V C 2.542 178.681 176.094 0.074 0.000 1.051 118 V CA 1.680 64.041 62.300 0.102 0.000 1.036 118 V CB -1.411 30.455 31.823 0.073 0.000 0.654 118 V HN 0.436 nan 8.190 nan 0.000 0.451 119 A N -0.404 122.452 122.820 0.060 0.000 1.940 119 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 119 A C 2.173 179.789 177.584 0.053 0.000 1.176 119 A CA 1.771 53.834 52.037 0.043 0.000 0.631 119 A CB -0.515 18.499 19.000 0.024 0.000 0.814 119 A HN 0.519 nan 8.150 nan 0.000 0.446 120 L N -1.498 119.772 121.223 0.078 0.000 2.395 120 L HA 0.103 4.443 4.340 -0.001 0.000 0.218 120 L C 1.760 178.678 176.870 0.081 0.000 1.130 120 L CA 0.636 55.527 54.840 0.086 0.000 0.826 120 L CB -0.281 41.855 42.059 0.128 0.000 0.941 120 L HN 0.617 nan 8.230 nan 0.000 0.451 121 G N 0.092 108.940 108.800 0.081 0.000 2.147 121 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 121 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 121 G C 0.265 175.200 174.900 0.058 0.000 1.005 121 G CA 0.282 45.419 45.100 0.061 0.000 0.713 121 G HN 0.261 nan 8.290 nan 0.000 0.515 122 T N 3.108 117.710 114.554 0.080 0.000 2.832 122 T HA 0.482 4.831 4.350 -0.001 0.000 0.296 122 T C -1.832 172.848 174.700 -0.035 0.000 0.968 122 T CA -0.461 61.651 62.100 0.018 0.000 1.107 122 T CB 1.747 70.626 68.868 0.018 0.000 0.916 122 T HN 0.207 nan 8.240 nan 0.000 0.517 123 P HA 0.118 nan 4.420 nan 0.000 0.274 123 P C 1.132 178.366 177.300 -0.110 0.000 1.291 123 P CA -0.237 62.832 63.100 -0.052 0.000 0.815 123 P CB 0.383 32.065 31.700 -0.029 0.000 0.897 124 T N 1.684 116.190 114.554 -0.080 0.000 2.833 124 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 124 T C 1.642 176.300 174.700 -0.070 0.000 1.054 124 T CA 0.892 62.938 62.100 -0.091 0.000 1.135 124 T CB -0.365 68.520 68.868 0.028 0.000 0.869 124 T HN 0.269 nan 8.240 nan 0.000 0.466 125 R N 1.017 121.492 120.500 -0.043 0.000 2.115 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.226 125 R C 2.881 179.151 176.300 -0.049 0.000 1.100 125 R CA 1.279 57.360 56.100 -0.031 0.000 0.980 125 R CB -0.313 29.976 30.300 -0.018 0.000 0.875 125 R HN 0.394 nan 8.270 nan 0.000 0.445 126 S N 0.404 116.065 115.700 -0.066 0.000 2.402 126 S HA -0.069 4.400 4.470 -0.001 0.000 0.229 126 S C 2.092 176.629 174.600 -0.104 0.000 1.021 126 S CA 0.960 59.115 58.200 -0.076 0.000 0.974 126 S CB -0.016 63.150 63.200 -0.057 0.000 0.800 126 S HN 0.063 nan 8.310 nan 0.000 0.484 127 V N 2.216 122.042 119.914 -0.146 0.000 2.307 127 V HA -0.171 3.948 4.120 -0.001 0.000 0.245 127 V C 2.715 178.773 176.094 -0.061 0.000 1.045 127 V CA 1.619 63.824 62.300 -0.157 0.000 1.024 127 V CB -1.336 30.278 31.823 -0.349 0.000 0.651 127 V HN 0.526 nan 8.190 nan 0.000 0.449 128 A N 0.558 123.355 122.820 -0.038 0.000 1.917 128 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 128 A C 2.319 179.899 177.584 -0.008 0.000 1.182 128 A CA 2.452 54.491 52.037 0.003 0.000 0.633 128 A CB -0.585 18.419 19.000 0.008 0.000 0.819 128 A HN 0.461 nan 8.150 nan 0.000 0.448 129 R N 0.162 120.640 120.500 -0.036 0.000 2.081 129 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 129 R C 2.152 178.413 176.300 -0.065 0.000 1.131 129 R CA 1.950 58.020 56.100 -0.051 0.000 0.960 129 R CB -0.993 29.267 30.300 -0.066 0.000 0.856 129 R HN 0.407 nan 8.270 nan 0.000 0.436 130 A N -0.293 122.481 122.820 -0.076 0.000 1.908 130 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 130 A C 2.332 179.907 177.584 -0.016 0.000 1.181 130 A CA 1.846 53.837 52.037 -0.076 0.000 0.627 130 A CB -0.740 18.212 19.000 -0.079 0.000 0.818 130 A HN 0.187 nan 8.150 nan 0.000 0.445 131 V N -0.156 119.776 119.914 0.030 0.000 2.295 131 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 131 V C 2.644 178.765 176.094 0.045 0.000 1.049 131 V CA 2.264 64.632 62.300 0.113 0.000 1.024 131 V CB -0.983 30.936 31.823 0.161 0.000 0.648 131 V HN 0.641 nan 8.190 nan 0.000 0.447 132 Q N -0.425 119.372 119.800 -0.006 0.000 2.061 132 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 132 Q C 2.327 178.245 176.000 -0.137 0.000 0.984 132 Q CA 1.675 57.436 55.803 -0.070 0.000 0.846 132 Q CB -0.293 28.416 28.738 -0.048 0.000 0.902 132 Q HN 0.544 nan 8.270 nan 0.000 0.421 133 L N -0.144 121.015 121.223 -0.106 0.000 2.083 133 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 133 L C 2.453 179.241 176.870 -0.137 0.000 1.083 133 L CA 0.953 55.725 54.840 -0.113 0.000 0.752 133 L CB -0.284 41.719 42.059 -0.093 0.000 0.899 133 L HN 0.357 nan 8.230 nan 0.000 0.433 134 M N -0.613 118.908 119.600 -0.131 0.000 2.132 134 M HA -0.217 4.263 4.480 -0.001 0.000 0.263 134 M C 2.374 178.398 176.300 -0.461 0.000 1.065 134 M CA 1.509 56.727 55.300 -0.137 0.000 1.122 134 M CB -0.314 32.318 32.600 0.053 0.000 1.365 134 M HN 0.138 nan 8.290 nan 0.000 0.411 135 K N 0.935 120.804 120.400 -0.885 0.000 2.044 135 K HA -0.228 4.091 4.320 -0.001 0.000 0.210 135 K C 1.581 177.823 176.600 -0.596 0.000 1.049 135 K CA 1.909 57.367 56.287 -1.381 0.000 0.927 135 K CB -0.016 31.938 32.500 -0.911 0.000 0.713 135 K HN 0.384 nan 8.250 nan 0.000 0.443 136 E N -0.570 119.422 120.200 -0.347 0.000 2.047 136 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 136 E C 2.018 178.512 176.600 -0.176 0.000 0.987 136 E CA 1.808 58.082 56.400 -0.210 0.000 0.799 136 E CB -0.044 29.564 29.700 -0.154 0.000 0.752 136 E HN 0.370 nan 8.360 nan 0.000 0.449 137 T N 0.956 115.417 114.554 -0.155 0.000 2.777 137 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 137 T C 2.012 176.702 174.700 -0.017 0.000 1.040 137 T CA 1.103 63.141 62.100 -0.103 0.000 1.141 137 T CB -0.229 68.627 68.868 -0.020 0.000 0.868 137 T HN 0.235 nan 8.240 nan 0.000 0.444 138 A N 1.379 124.196 122.820 -0.004 0.000 1.877 138 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 138 A C 2.293 179.939 177.584 0.104 0.000 1.186 138 A CA 1.291 53.404 52.037 0.127 0.000 0.620 138 A CB -0.854 18.233 19.000 0.145 0.000 0.822 138 A HN 0.508 nan 8.150 nan 0.000 0.443 139 I N -0.250 120.311 120.570 -0.015 0.000 2.286 139 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 139 I C 2.664 178.765 176.117 -0.028 0.000 1.115 139 I CA 0.978 62.277 61.300 -0.003 0.000 1.392 139 I CB -0.596 37.376 38.000 -0.048 0.000 1.065 139 I HN 0.421 nan 8.210 nan 0.000 0.418 140 G N 0.216 108.955 108.800 -0.101 0.000 2.469 140 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 140 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 140 G C 1.440 176.227 174.900 -0.187 0.000 1.150 140 G CA 0.820 45.809 45.100 -0.185 0.000 0.763 140 G HN 0.282 nan 8.290 nan 0.000 0.561 141 Y N 0.364 120.660 120.300 -0.007 0.000 2.242 141 Y HA -0.013 4.537 4.550 -0.001 0.000 0.291 141 Y C 3.025 178.934 175.900 0.015 0.000 1.137 141 Y CA 0.516 58.618 58.100 0.005 0.000 1.181 141 Y CB -0.548 37.918 38.460 0.010 0.000 0.989 141 Y HN 0.044 nan 8.280 nan 0.000 0.527 142 V N 0.444 120.457 119.914 0.165 0.000 2.407 142 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 142 V C 1.741 177.879 176.094 0.072 0.000 1.055 142 V CA 1.997 64.365 62.300 0.114 0.000 1.049 142 V CB -0.464 31.422 31.823 0.105 0.000 0.662 142 V HN 0.468 nan 8.190 nan 0.000 0.455 143 N N 0.250 118.974 118.700 0.041 0.000 2.446 143 N HA -0.013 4.726 4.740 -0.001 0.000 0.179 143 N C 1.001 176.519 175.510 0.014 0.000 1.054 143 N CA 1.085 54.145 53.050 0.016 0.000 0.905 143 N CB 0.261 38.742 38.487 -0.010 0.000 0.973 143 N HN 0.631 nan 8.380 nan 0.000 0.448 144 S N 0.322 116.037 115.700 0.025 0.000 2.204 144 S HA 0.375 4.844 4.470 -0.001 0.000 0.178 144 S C -2.562 172.082 174.600 0.074 0.000 1.493 144 S CA -1.106 57.110 58.200 0.026 0.000 1.266 144 S CB 1.276 64.466 63.200 -0.017 0.000 1.232 144 S HN -0.048 nan 8.310 nan 0.000 0.406 145 P HA 0.467 nan 4.420 nan 0.000 0.279 145 P C -0.698 176.633 177.300 0.052 0.000 1.276 145 P CA -0.501 62.644 63.100 0.075 0.000 0.801 145 P CB 0.775 32.512 31.700 0.062 0.000 1.127 146 S N -0.743 114.984 115.700 0.045 0.000 2.410 146 S HA 0.490 4.959 4.470 -0.001 0.000 0.304 146 S C 0.963 175.578 174.600 0.025 0.000 1.095 146 S CA 0.134 58.353 58.200 0.033 0.000 1.089 146 S CB 0.307 63.525 63.200 0.030 0.000 0.968 146 S HN 0.957 nan 8.310 nan 0.000 0.480 147 G N 2.059 110.872 108.800 0.022 0.000 2.198 147 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 147 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 147 G C 0.048 174.959 174.900 0.018 0.000 1.025 147 G CA 0.017 45.127 45.100 0.018 0.000 0.769 147 G HN 0.685 nan 8.290 nan 0.000 0.507 148 V N 0.749 120.676 119.914 0.022 0.000 2.732 148 V HA 0.444 4.564 4.120 -0.001 0.000 0.297 148 V C 1.360 177.465 176.094 0.019 0.000 1.060 148 V CA 0.091 62.404 62.300 0.022 0.000 1.038 148 V CB 1.420 33.259 31.823 0.028 0.000 1.003 148 V HN 0.363 nan 8.190 nan 0.000 0.481 149 T N 5.227 119.792 114.554 0.018 0.000 2.908 149 T HA 0.130 4.479 4.350 -0.001 0.000 0.301 149 T C 0.385 175.095 174.700 0.016 0.000 1.019 149 T CA 0.113 62.223 62.100 0.016 0.000 1.152 149 T CB -0.110 68.767 68.868 0.016 0.000 0.966 149 T HN 0.522 nan 8.240 nan 0.000 0.540 150 R N 1.639 122.148 120.500 0.014 0.000 2.438 150 R HA 0.579 4.918 4.340 -0.001 0.000 0.287 150 R C 0.818 177.126 176.300 0.013 0.000 1.077 150 R CA -0.076 56.032 56.100 0.013 0.000 1.034 150 R CB 0.926 31.232 30.300 0.010 0.000 0.993 150 R HN 0.887 nan 8.270 nan 0.000 0.459 151 G N 0.818 109.626 108.800 0.013 0.000 2.428 151 G HA2 0.094 4.053 3.960 -0.001 0.000 0.304 151 G HA3 0.094 4.053 3.960 -0.001 0.000 0.304 151 G C -1.899 173.008 174.900 0.013 0.000 1.303 151 G CA -0.706 44.402 45.100 0.013 0.000 0.825 151 G HN 0.496 nan 8.290 nan 0.000 0.484 152 D N -0.915 119.493 120.400 0.012 0.000 2.329 152 D HA 0.517 5.156 4.640 -0.001 0.000 0.232 152 D C 0.520 176.829 176.300 0.014 0.000 1.088 152 D CA -0.381 53.626 54.000 0.011 0.000 0.835 152 D CB 0.868 41.672 40.800 0.008 0.000 1.078 152 D HN 0.360 nan 8.370 nan 0.000 0.495 153 C N 2.874 122.183 119.300 0.016 0.000 2.994 153 C HA 0.116 4.576 4.460 -0.001 0.000 0.284 153 C C 2.229 177.230 174.990 0.017 0.000 1.404 153 C CA 0.152 59.182 59.018 0.021 0.000 1.775 153 C CB -1.547 26.210 27.740 0.029 0.000 2.458 153 C HN 0.761 nan 8.230 nan 0.000 0.593 154 S N 2.100 117.806 115.700 0.010 0.000 2.370 154 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 154 S C 2.027 176.628 174.600 0.001 0.000 1.033 154 S CA 1.583 59.786 58.200 0.004 0.000 1.011 154 S CB -0.398 62.802 63.200 -0.000 0.000 0.852 154 S HN 0.640 nan 8.310 nan 0.000 0.457 155 A N 2.009 124.830 122.820 0.001 0.000 1.877 155 A HA 0.110 4.429 4.320 -0.001 0.000 0.216 155 A C 2.375 179.957 177.584 -0.003 0.000 1.186 155 A CA 1.550 53.584 52.037 -0.004 0.000 0.620 155 A CB -0.929 18.069 19.000 -0.002 0.000 0.822 155 A HN 0.532 nan 8.150 nan 0.000 0.443 156 L N -0.683 120.549 121.223 0.014 0.000 2.093 156 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 156 L C 2.551 179.442 176.870 0.034 0.000 1.085 156 L CA 0.879 55.737 54.840 0.030 0.000 0.755 156 L CB -0.420 41.668 42.059 0.049 0.000 0.904 156 L HN 0.248 nan 8.230 nan 0.000 0.435 157 V N 0.252 120.185 119.914 0.032 0.000 2.255 157 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 157 V C 2.235 178.339 176.094 0.017 0.000 1.051 157 V CA 2.014 64.335 62.300 0.036 0.000 1.018 157 V CB -0.678 31.160 31.823 0.024 0.000 0.641 157 V HN 0.515 nan 8.190 nan 0.000 0.445 158 N N -0.062 118.633 118.700 -0.009 0.000 2.104 158 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 158 N C 1.890 177.351 175.510 -0.082 0.000 1.024 158 N CA 1.702 54.733 53.050 -0.033 0.000 0.853 158 N CB -0.369 38.097 38.487 -0.035 0.000 1.008 158 N HN 0.654 nan 8.380 nan 0.000 0.424 159 E N 0.528 120.663 120.200 -0.108 0.000 2.072 159 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 159 E C 1.790 178.149 176.600 -0.401 0.000 0.985 159 E CA 0.940 57.183 56.400 -0.263 0.000 0.801 159 E CB -0.006 29.598 29.700 -0.161 0.000 0.750 159 E HN 0.316 nan 8.360 nan 0.000 0.452 160 A N 1.432 124.204 122.820 -0.080 0.000 1.883 160 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 160 A C 2.435 180.140 177.584 0.201 0.000 1.186 160 A CA 1.966 54.078 52.037 0.124 0.000 0.624 160 A CB -0.881 18.262 19.000 0.238 0.000 0.822 160 A HN 0.413 nan 8.150 nan 0.000 0.444 161 A N -0.135 122.771 122.820 0.144 0.000 1.917 161 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 161 A C 2.481 180.118 177.584 0.088 0.000 1.182 161 A CA 2.945 55.075 52.037 0.156 0.000 0.633 161 A CB -1.646 17.381 19.000 0.045 0.000 0.819 161 A HN 0.886 nan 8.150 nan 0.000 0.448 162 T N -3.142 111.357 114.554 -0.092 0.000 2.759 162 T HA -0.235 4.114 4.350 -0.001 0.000 0.269 162 T C 1.746 176.414 174.700 -0.052 0.000 1.042 162 T CA 1.728 63.750 62.100 -0.131 0.000 1.140 162 T CB -0.648 68.060 68.868 -0.265 0.000 0.864 162 T HN 0.447 nan 8.240 nan 0.000 0.455 163 Y N 0.664 120.989 120.300 0.040 0.000 2.200 163 Y HA 0.205 4.754 4.550 -0.002 0.000 0.290 163 Y C 2.210 178.080 175.900 -0.050 0.000 1.137 163 Y CA -0.338 57.738 58.100 -0.041 0.000 1.163 163 Y CB -1.139 37.244 38.460 -0.128 0.000 0.988 163 Y HN 0.191 nan 8.280 nan 0.000 0.518 164 F N 0.615 120.658 119.950 0.155 0.000 2.102 164 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 164 F C 2.061 177.899 175.800 0.063 0.000 1.105 164 F CA 1.640 59.696 58.000 0.094 0.000 1.239 164 F CB -0.550 38.486 39.000 0.061 0.000 0.991 164 F HN 0.010 nan 8.300 nan 0.000 0.474 165 D N -0.068 120.476 120.400 0.240 0.000 2.178 165 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 165 D C 2.127 178.489 176.300 0.103 0.000 0.980 165 D CA 0.987 55.066 54.000 0.131 0.000 0.842 165 D CB -0.348 40.499 40.800 0.079 0.000 0.948 165 D HN 0.239 nan 8.370 nan 0.000 0.472 166 K N 0.601 121.066 120.400 0.108 0.000 2.097 166 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 166 K C 1.978 178.630 176.600 0.085 0.000 1.050 166 K CA 1.092 57.433 56.287 0.090 0.000 0.938 166 K CB 0.038 32.604 32.500 0.110 0.000 0.718 166 K HN 0.012 nan 8.250 nan 0.000 0.442 167 A N 1.119 123.999 122.820 0.100 0.000 1.877 167 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 167 A C 2.336 179.980 177.584 0.100 0.000 1.186 167 A CA 1.847 53.939 52.037 0.092 0.000 0.620 167 A CB -0.854 18.204 19.000 0.098 0.000 0.822 167 A HN 0.468 nan 8.150 nan 0.000 0.443 168 A N -0.160 122.726 122.820 0.111 0.000 1.877 168 A HA 0.152 4.471 4.320 -0.001 0.000 0.216 168 A C 2.513 180.137 177.584 0.067 0.000 1.186 168 A CA 2.199 54.289 52.037 0.088 0.000 0.620 168 A CB -1.045 18.006 19.000 0.084 0.000 0.822 168 A HN 1.078 nan 8.150 nan 0.000 0.443 169 A N -0.999 121.858 122.820 0.062 0.000 1.930 169 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 169 A C 2.462 180.075 177.584 0.048 0.000 1.175 169 A CA 2.062 54.128 52.037 0.048 0.000 0.627 169 A CB -0.866 18.160 19.000 0.042 0.000 0.815 169 A HN 0.563 nan 8.150 nan 0.000 0.443 170 S N -0.675 115.058 115.700 0.054 0.000 2.383 170 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 170 S C 1.816 176.456 174.600 0.067 0.000 1.026 170 S CA 1.432 59.662 58.200 0.050 0.000 0.981 170 S CB -0.433 62.793 63.200 0.043 0.000 0.818 170 S HN 0.495 nan 8.310 nan 0.000 0.472 171 I N 1.261 121.885 120.570 0.090 0.000 2.429 171 I HA 0.150 4.319 4.170 -0.001 0.000 0.247 171 I C 1.623 177.800 176.117 0.100 0.000 1.099 171 I CA 0.321 61.702 61.300 0.135 0.000 1.422 171 I CB -0.573 37.530 38.000 0.172 0.000 1.112 171 I HN 0.284 nan 8.210 nan 0.000 0.430 172 A N 0.000 122.858 122.820 0.063 0.000 2.254 172 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 172 A CA 0.000 52.060 52.037 0.038 0.000 0.836 172 A CB 0.000 19.016 19.000 0.026 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486