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_H 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 Q N 2.262 122.066 119.800 0.006 0.000 2.248 2 Q HA 0.571 4.911 4.340 -0.000 0.000 0.263 2 Q C -1.217 174.800 176.000 0.028 0.000 1.007 2 Q CA -0.427 55.387 55.803 0.019 0.000 0.877 2 Q CB 2.243 30.993 28.738 0.019 0.000 1.315 2 Q HN 0.782 nan 8.270 nan 0.000 0.454 3 D N -1.287 119.148 120.400 0.059 0.000 2.553 3 D HA 0.478 5.117 4.640 -0.000 0.000 0.249 3 D C 0.438 176.784 176.300 0.077 0.000 1.062 3 D CA -0.521 53.530 54.000 0.085 0.000 1.085 3 D CB 0.336 41.223 40.800 0.145 0.000 1.350 3 D HN 0.380 nan 8.370 nan 0.000 0.575 4 A N -0.654 122.184 122.820 0.031 0.000 1.978 4 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 4 A C 1.880 179.359 177.584 -0.176 0.000 1.170 4 A CA 1.216 53.181 52.037 -0.121 0.000 0.636 4 A CB -1.117 17.721 19.000 -0.270 0.000 0.810 4 A HN 0.517 nan 8.150 nan 0.000 0.448 5 F N -0.555 119.404 119.950 0.016 0.000 2.163 5 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 5 F C 2.775 178.579 175.800 0.007 0.000 1.094 5 F CA 1.594 59.601 58.000 0.012 0.000 1.290 5 F CB -0.901 38.105 39.000 0.009 0.000 1.017 5 F HN 0.077 nan 8.300 nan 0.000 0.483 6 T N -0.098 114.575 114.554 0.199 0.000 2.777 6 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 6 T C 2.117 176.852 174.700 0.058 0.000 1.040 6 T CA 1.069 63.231 62.100 0.104 0.000 1.141 6 T CB -0.160 68.759 68.868 0.086 0.000 0.868 6 T HN 0.094 nan 8.240 nan 0.000 0.444 7 K N 0.710 121.136 120.400 0.044 0.000 2.063 7 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 7 K C 2.439 179.047 176.600 0.014 0.000 1.048 7 K CA 1.351 57.650 56.287 0.020 0.000 0.928 7 K CB -0.296 32.209 32.500 0.009 0.000 0.713 7 K HN 0.297 nan 8.250 nan 0.000 0.442 8 A N 1.287 124.114 122.820 0.013 0.000 1.877 8 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 8 A C 2.104 179.702 177.584 0.024 0.000 1.186 8 A CA 1.359 53.404 52.037 0.012 0.000 0.620 8 A CB -0.525 18.479 19.000 0.006 0.000 0.822 8 A HN 0.303 nan 8.150 nan 0.000 0.443 9 I N -0.342 120.250 120.570 0.037 0.000 2.163 9 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 9 I C 2.360 178.480 176.117 0.005 0.000 1.085 9 I CA 1.312 62.626 61.300 0.023 0.000 1.347 9 I CB -0.286 37.733 38.000 0.033 0.000 1.044 9 I HN 0.166 nan 8.210 nan 0.000 0.408 10 V N 0.837 120.756 119.914 0.008 0.000 2.332 10 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 10 V C 2.623 178.716 176.094 -0.002 0.000 1.055 10 V CA 2.081 64.381 62.300 0.001 0.000 1.038 10 V CB -1.064 30.762 31.823 0.005 0.000 0.651 10 V HN 0.525 nan 8.190 nan 0.000 0.450 11 A N -0.186 122.636 122.820 0.003 0.000 1.897 11 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 11 A C 2.404 179.989 177.584 0.002 0.000 1.181 11 A CA 1.754 53.793 52.037 0.003 0.000 0.620 11 A CB -0.710 18.293 19.000 0.005 0.000 0.821 11 A HN 0.551 nan 8.150 nan 0.000 0.443 12 A N 0.039 122.861 122.820 0.003 0.000 1.969 12 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 12 A C 1.784 179.358 177.584 -0.017 0.000 1.169 12 A CA 2.093 54.132 52.037 0.002 0.000 0.635 12 A CB -0.647 18.358 19.000 0.009 0.000 0.810 12 A HN 0.595 nan 8.150 nan 0.000 0.445 13 D N -0.217 120.167 120.400 -0.027 0.000 2.144 13 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 13 D C 1.745 178.030 176.300 -0.026 0.000 0.978 13 D CA 1.011 54.986 54.000 -0.041 0.000 0.833 13 D CB -0.218 40.557 40.800 -0.042 0.000 0.961 13 D HN 0.409 nan 8.370 nan 0.000 0.470 14 L N -0.126 121.088 121.223 -0.014 0.000 2.191 14 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 14 L C 2.351 179.219 176.870 -0.004 0.000 1.103 14 L CA 0.929 55.764 54.840 -0.008 0.000 0.769 14 L CB -0.286 41.770 42.059 -0.004 0.000 0.908 14 L HN 0.069 nan 8.230 nan 0.000 0.438 15 R N -0.081 120.418 120.500 -0.002 0.000 2.299 15 R HA 0.097 4.437 4.340 -0.000 0.000 0.197 15 R C 1.287 177.590 176.300 0.005 0.000 0.971 15 R CA 0.606 56.710 56.100 0.005 0.000 1.030 15 R CB 0.003 30.311 30.300 0.013 0.000 0.932 15 R HN 0.414 nan 8.270 nan 0.000 0.477 16 G N 1.245 110.040 108.800 -0.009 0.000 2.176 16 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 16 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 16 G C -0.178 174.717 174.900 -0.008 0.000 1.024 16 G CA 0.414 45.505 45.100 -0.015 0.000 0.755 16 G HN 0.311 nan 8.290 nan 0.000 0.507 17 S N -0.860 114.835 115.700 -0.008 0.000 2.532 17 S HA 0.763 5.233 4.470 -0.000 0.000 0.301 17 S C 0.084 174.689 174.600 0.007 0.000 1.083 17 S CA -0.739 57.492 58.200 0.052 0.000 1.025 17 S CB 1.244 64.489 63.200 0.074 0.000 1.056 17 S HN 0.306 nan 8.310 nan 0.000 0.494 18 F N 1.432 121.389 119.950 0.011 0.000 2.545 18 F HA 0.150 4.677 4.527 -0.000 0.000 0.348 18 F C 0.759 176.568 175.800 0.016 0.000 1.163 18 F CA -0.342 57.666 58.000 0.014 0.000 1.331 18 F CB 0.187 39.194 39.000 0.012 0.000 1.138 18 F HN 0.327 nan 8.300 nan 0.000 0.602 19 L N 2.396 123.726 121.223 0.179 0.000 2.525 19 L HA 0.038 4.378 4.340 -0.000 0.000 0.278 19 L C 0.603 177.540 176.870 0.113 0.000 1.218 19 L CA -0.237 54.672 54.840 0.115 0.000 0.878 19 L CB 0.118 42.236 42.059 0.098 0.000 1.127 19 L HN 0.724 nan 8.230 nan 0.000 0.492 20 S N 0.870 116.615 115.700 0.076 0.000 2.614 20 S HA 0.097 4.567 4.470 -0.000 0.000 0.265 20 S C 0.877 175.505 174.600 0.047 0.000 1.303 20 S CA -0.689 57.546 58.200 0.057 0.000 1.000 20 S CB 1.421 64.646 63.200 0.041 0.000 0.935 20 S HN 0.651 nan 8.310 nan 0.000 0.551 21 E N 0.513 120.734 120.200 0.035 0.000 2.086 21 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 21 E C 2.060 178.674 176.600 0.024 0.000 1.012 21 E CA 1.754 58.170 56.400 0.027 0.000 0.812 21 E CB -0.294 29.417 29.700 0.018 0.000 0.743 21 E HN 0.712 nan 8.360 nan 0.000 0.453 22 Q N 0.313 120.125 119.800 0.020 0.000 2.050 22 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 22 Q C 1.982 177.989 176.000 0.012 0.000 0.980 22 Q CA 1.880 57.691 55.803 0.014 0.000 0.840 22 Q CB -0.095 28.650 28.738 0.011 0.000 0.898 22 Q HN 0.462 nan 8.270 nan 0.000 0.424 23 E N 0.126 120.337 120.200 0.018 0.000 2.077 23 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 23 E C 2.268 178.880 176.600 0.020 0.000 0.989 23 E CA 0.972 57.380 56.400 0.014 0.000 0.800 23 E CB -0.093 29.622 29.700 0.025 0.000 0.746 23 E HN 0.308 nan 8.360 nan 0.000 0.452 24 L N 1.196 122.442 121.223 0.038 0.000 2.131 24 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 24 L C 1.918 178.812 176.870 0.041 0.000 1.092 24 L CA 0.728 55.599 54.840 0.053 0.000 0.759 24 L CB -0.319 41.775 42.059 0.058 0.000 0.903 24 L HN 0.124 nan 8.230 nan 0.000 0.435 25 N N -0.767 117.948 118.700 0.025 0.000 2.300 25 N HA -0.125 4.615 4.740 -0.000 0.000 0.179 25 N C 1.849 177.363 175.510 0.007 0.000 1.016 25 N CA 0.758 53.820 53.050 0.019 0.000 0.876 25 N CB -0.074 38.421 38.487 0.014 0.000 0.979 25 N HN 0.320 nan 8.380 nan 0.000 0.432 26 Q N 0.280 120.075 119.800 -0.008 0.000 2.245 26 Q HA 0.120 4.460 4.340 -0.000 0.000 0.201 26 Q C 2.152 178.113 176.000 -0.065 0.000 0.955 26 Q CA 0.437 56.221 55.803 -0.033 0.000 0.870 26 Q CB -0.193 28.518 28.738 -0.044 0.000 0.945 26 Q HN 0.414 nan 8.270 nan 0.000 0.461 27 L N 0.315 121.502 121.223 -0.060 0.000 2.072 27 L HA -0.100 4.239 4.340 -0.000 0.000 0.205 27 L C 2.276 179.182 176.870 0.060 0.000 1.079 27 L CA 1.264 56.051 54.840 -0.088 0.000 0.752 27 L CB -0.741 41.323 42.059 0.007 0.000 0.906 27 L HN 0.147 nan 8.230 nan 0.000 0.436 28 T N -0.432 114.166 114.554 0.074 0.000 2.720 28 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 28 T C 1.776 176.511 174.700 0.058 0.000 1.037 28 T CA 1.721 63.869 62.100 0.080 0.000 1.144 28 T CB -0.381 68.521 68.868 0.057 0.000 0.864 28 T HN 0.374 nan 8.240 nan 0.000 0.444 29 N N 0.873 119.590 118.700 0.029 0.000 2.244 29 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 29 N C 2.053 177.577 175.510 0.024 0.000 1.016 29 N CA 0.745 53.807 53.050 0.021 0.000 0.866 29 N CB -0.197 38.294 38.487 0.007 0.000 0.980 29 N HN 0.378 nan 8.380 nan 0.000 0.430 30 L N 0.929 122.155 121.223 0.006 0.000 2.046 30 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 30 L C 2.272 179.201 176.870 0.098 0.000 1.077 30 L CA 0.871 55.718 54.840 0.011 0.000 0.747 30 L CB -0.189 41.801 42.059 -0.114 0.000 0.896 30 L HN -0.057 nan 8.230 nan 0.000 0.432 31 V N 0.108 120.115 119.914 0.155 0.000 2.343 31 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 31 V C 2.584 178.734 176.094 0.093 0.000 1.051 31 V CA 2.167 64.565 62.300 0.163 0.000 1.036 31 V CB -0.691 31.232 31.823 0.166 0.000 0.654 31 V HN 0.480 nan 8.190 nan 0.000 0.451 32 K N -0.114 120.329 120.400 0.071 0.000 2.097 32 K HA -0.188 4.131 4.320 -0.000 0.000 0.206 32 K C 1.798 178.426 176.600 0.046 0.000 1.049 32 K CA 1.424 57.741 56.287 0.050 0.000 0.933 32 K CB -0.018 32.505 32.500 0.039 0.000 0.717 32 K HN 0.402 nan 8.250 nan 0.000 0.442 33 E N 0.327 120.555 120.200 0.048 0.000 2.489 33 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 33 E C 1.584 178.216 176.600 0.054 0.000 1.057 33 E CA 0.395 56.822 56.400 0.044 0.000 0.866 33 E CB 0.507 30.229 29.700 0.036 0.000 0.916 33 E HN 0.377 nan 8.360 nan 0.000 0.500 34 S N 0.777 116.516 115.700 0.066 0.000 2.423 34 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 34 S C 1.648 176.284 174.600 0.060 0.000 1.014 34 S CA 0.652 58.898 58.200 0.075 0.000 0.965 34 S CB -0.054 63.202 63.200 0.093 0.000 0.785 34 S HN 0.102 nan 8.310 nan 0.000 0.495 35 N N 2.154 120.884 118.700 0.049 0.000 2.142 35 N HA 0.024 4.764 4.740 -0.000 0.000 0.186 35 N C 1.634 177.169 175.510 0.042 0.000 1.023 35 N CA 1.316 54.391 53.050 0.041 0.000 0.852 35 N CB -0.340 38.167 38.487 0.034 0.000 0.998 35 N HN 0.562 nan 8.380 nan 0.000 0.424 36 K N 0.755 121.181 120.400 0.043 0.000 2.063 36 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 36 K C 2.109 178.741 176.600 0.054 0.000 1.048 36 K CA 0.920 57.234 56.287 0.044 0.000 0.928 36 K CB -0.073 32.452 32.500 0.041 0.000 0.713 36 K HN 0.127 nan 8.250 nan 0.000 0.442 37 R N 1.238 121.773 120.500 0.060 0.000 2.091 37 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 37 R C 2.148 178.490 176.300 0.069 0.000 1.136 37 R CA 1.236 57.379 56.100 0.071 0.000 0.959 37 R CB -0.226 30.122 30.300 0.080 0.000 0.856 37 R HN 0.142 nan 8.270 nan 0.000 0.437 38 L N 0.502 121.761 121.223 0.059 0.000 2.056 38 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 38 L C 2.033 178.932 176.870 0.048 0.000 1.078 38 L CA 1.212 56.082 54.840 0.051 0.000 0.749 38 L CB -0.467 41.618 42.059 0.042 0.000 0.901 38 L HN 0.241 nan 8.230 nan 0.000 0.433 39 D N 0.181 120.610 120.400 0.048 0.000 2.117 39 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 39 D C 2.213 178.548 176.300 0.058 0.000 0.987 39 D CA 1.529 55.558 54.000 0.047 0.000 0.829 39 D CB 0.083 40.910 40.800 0.045 0.000 0.961 39 D HN 0.325 nan 8.370 nan 0.000 0.460 40 A N 0.742 123.602 122.820 0.067 0.000 1.877 40 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 40 A C 2.573 180.210 177.584 0.089 0.000 1.186 40 A CA 1.212 53.299 52.037 0.084 0.000 0.620 40 A CB -0.746 18.309 19.000 0.091 0.000 0.822 40 A HN 0.138 nan 8.150 nan 0.000 0.443 41 V N 0.891 120.851 119.914 0.078 0.000 2.343 41 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 41 V C 2.436 178.561 176.094 0.051 0.000 1.051 41 V CA 2.283 64.624 62.300 0.068 0.000 1.036 41 V CB -1.124 30.737 31.823 0.065 0.000 0.654 41 V HN 0.702 nan 8.190 nan 0.000 0.451 42 N N 0.574 119.300 118.700 0.044 0.000 2.223 42 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 42 N C 1.710 177.232 175.510 0.020 0.000 1.016 42 N CA 1.569 54.635 53.050 0.028 0.000 0.863 42 N CB -0.296 38.207 38.487 0.027 0.000 0.983 42 N HN 0.445 nan 8.380 nan 0.000 0.429 43 A N 0.269 123.115 122.820 0.043 0.000 1.933 43 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 43 A C 2.303 179.901 177.584 0.023 0.000 1.175 43 A CA 1.089 53.158 52.037 0.052 0.000 0.628 43 A CB -0.597 18.471 19.000 0.112 0.000 0.814 43 A HN 0.373 nan 8.150 nan 0.000 0.444 44 I N -1.094 119.507 120.570 0.052 0.000 2.233 44 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 44 I C 2.606 178.714 176.117 -0.015 0.000 1.093 44 I CA 1.609 62.938 61.300 0.048 0.000 1.380 44 I CB -0.662 37.394 38.000 0.093 0.000 1.067 44 I HN 0.212 nan 8.210 nan 0.000 0.413 45 T N 0.489 115.035 114.554 -0.014 0.000 2.684 45 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 45 T C 1.814 176.482 174.700 -0.053 0.000 1.036 45 T CA 1.661 63.743 62.100 -0.029 0.000 1.148 45 T CB -0.648 68.214 68.868 -0.010 0.000 0.863 45 T HN 0.582 nan 8.240 nan 0.000 0.436 46 G N 0.944 109.705 108.800 -0.065 0.000 2.598 46 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 46 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 46 G C 1.120 175.921 174.900 -0.164 0.000 1.131 46 G CA 0.246 45.293 45.100 -0.090 0.000 0.785 46 G HN 0.457 nan 8.290 nan 0.000 0.539 47 N N -0.063 118.493 118.700 -0.239 0.000 2.299 47 N HA 0.224 4.963 4.740 -0.000 0.000 0.246 47 N C 1.775 177.138 175.510 -0.245 0.000 1.254 47 N CA 0.417 53.218 53.050 -0.414 0.000 0.879 47 N CB 1.095 38.959 38.487 -1.037 0.000 1.214 47 N HN 0.204 nan 8.380 nan 0.000 0.510 48 A N 1.360 124.109 122.820 -0.119 0.000 1.865 48 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 48 A C 2.371 179.944 177.584 -0.018 0.000 1.191 48 A CA 2.031 54.039 52.037 -0.047 0.000 0.623 48 A CB -0.569 18.409 19.000 -0.038 0.000 0.826 48 A HN 0.293 nan 8.150 nan 0.000 0.444 49 A N -0.333 122.472 122.820 -0.024 0.000 1.908 49 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 49 A C 1.866 179.467 177.584 0.029 0.000 1.181 49 A CA 2.096 54.138 52.037 0.007 0.000 0.627 49 A CB -0.527 18.474 19.000 0.002 0.000 0.818 49 A HN 0.503 nan 8.150 nan 0.000 0.445 50 E N 0.140 120.341 120.200 0.001 0.000 2.072 50 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 50 E C 1.775 178.442 176.600 0.111 0.000 0.985 50 E CA 1.089 57.516 56.400 0.044 0.000 0.801 50 E CB -0.453 29.244 29.700 -0.005 0.000 0.750 50 E HN 0.706 nan 8.360 nan 0.000 0.452 51 I N 0.315 120.946 120.570 0.101 0.000 2.179 51 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 51 I C 2.104 178.287 176.117 0.111 0.000 1.088 51 I CA 1.011 62.403 61.300 0.153 0.000 1.357 51 I CB -0.211 37.876 38.000 0.146 0.000 1.051 51 I HN 0.063 nan 8.210 nan 0.000 0.409 52 I N -0.070 120.555 120.570 0.092 0.000 2.226 52 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 52 I C 2.776 178.960 176.117 0.112 0.000 1.100 52 I CA 1.683 63.037 61.300 0.090 0.000 1.374 52 I CB -0.353 37.694 38.000 0.077 0.000 1.057 52 I HN 0.244 nan 8.210 nan 0.000 0.413 53 S N 0.327 116.109 115.700 0.136 0.000 2.368 53 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 53 S C 1.861 176.651 174.600 0.318 0.000 1.029 53 S CA 1.889 60.225 58.200 0.226 0.000 0.988 53 S CB -0.296 63.028 63.200 0.208 0.000 0.838 53 S HN 0.484 nan 8.310 nan 0.000 0.462 54 D N 1.067 121.566 120.400 0.165 0.000 2.117 54 D HA 0.054 4.694 4.640 -0.000 0.000 0.198 54 D C 2.079 178.437 176.300 0.097 0.000 0.982 54 D CA 1.461 55.520 54.000 0.099 0.000 0.828 54 D CB -0.574 40.253 40.800 0.045 0.000 0.967 54 D HN 0.460 nan 8.370 nan 0.000 0.464 55 A N 0.631 123.490 122.820 0.065 0.000 1.877 55 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 55 A C 2.411 179.975 177.584 -0.033 0.000 1.186 55 A CA 2.419 54.459 52.037 0.005 0.000 0.620 55 A CB -1.158 17.840 19.000 -0.002 0.000 0.822 55 A HN 0.329 nan 8.150 nan 0.000 0.443 56 A N -0.688 122.143 122.820 0.019 0.000 1.858 56 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 56 A C 1.934 179.514 177.584 -0.006 0.000 1.190 56 A CA 2.011 54.025 52.037 -0.038 0.000 0.617 56 A CB -1.045 18.037 19.000 0.135 0.000 0.827 56 A HN 0.658 nan 8.150 nan 0.000 0.443 57 H N -0.238 118.875 119.070 0.073 0.000 2.319 57 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 57 H C 2.106 177.450 175.328 0.027 0.000 1.097 57 H CA 2.190 58.294 56.048 0.094 0.000 1.285 57 H CB -0.089 29.712 29.762 0.065 0.000 1.368 57 H HN 0.482 nan 8.280 nan 0.000 0.495 58 K N -0.268 120.190 120.400 0.095 0.000 2.057 58 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 58 K C 2.056 178.610 176.600 -0.076 0.000 1.050 58 K CA 0.983 57.275 56.287 0.008 0.000 0.935 58 K CB -0.199 32.291 32.500 -0.017 0.000 0.715 58 K HN 0.070 nan 8.250 nan 0.000 0.439 59 L N 0.349 121.440 121.223 -0.219 0.000 2.012 59 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 59 L C 1.649 178.319 176.870 -0.334 0.000 1.073 59 L CA 1.802 56.413 54.840 -0.382 0.000 0.748 59 L CB -0.375 41.267 42.059 -0.695 0.000 0.891 59 L HN 0.045 nan 8.230 nan 0.000 0.431 60 F N -0.637 119.313 119.950 0.000 0.000 2.748 60 F HA 0.171 4.698 4.527 -0.000 0.000 0.299 60 F C 2.265 178.067 175.800 0.003 0.000 1.154 60 F CA 0.515 58.511 58.000 -0.006 0.000 1.446 60 F CB -1.243 37.741 39.000 -0.027 0.000 1.112 60 F HN 0.180 nan 8.300 nan 0.000 0.584 61 A N -0.342 122.550 122.820 0.120 0.000 1.984 61 A HA -0.002 4.317 4.320 -0.000 0.000 0.214 61 A C 2.091 179.702 177.584 0.045 0.000 1.173 61 A CA 0.653 52.739 52.037 0.082 0.000 0.673 61 A CB -0.338 18.706 19.000 0.073 0.000 0.830 61 A HN 0.311 nan 8.150 nan 0.000 0.453 62 E N -0.174 120.035 120.200 0.016 0.000 2.107 62 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 62 E C 0.250 176.857 176.600 0.012 0.000 0.982 62 E CA 0.753 57.153 56.400 -0.000 0.000 0.809 62 E CB 0.034 29.716 29.700 -0.030 0.000 0.756 62 E HN 0.618 nan 8.360 nan 0.000 0.459 63 Q N 0.529 120.347 119.800 0.030 0.000 2.907 63 Q HA 0.107 4.447 4.340 -0.000 0.000 0.262 63 Q C 0.190 176.258 176.000 0.113 0.000 0.997 63 Q CA -0.102 55.733 55.803 0.052 0.000 0.797 63 Q CB 1.291 30.047 28.738 0.030 0.000 1.228 63 Q HN 0.171 nan 8.270 nan 0.000 0.466 64 T N -2.816 111.788 114.554 0.082 0.000 3.035 64 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 64 T C 0.912 175.643 174.700 0.051 0.000 1.109 64 T CA 1.029 63.176 62.100 0.078 0.000 1.119 64 T CB 0.088 68.984 68.868 0.047 0.000 0.900 64 T HN 0.194 nan 8.240 nan 0.000 0.503 65 D N 1.565 121.991 120.400 0.043 0.000 2.182 65 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 65 D C 1.869 178.184 176.300 0.026 0.000 0.986 65 D CA 0.777 54.788 54.000 0.018 0.000 0.847 65 D CB -0.330 40.480 40.800 0.016 0.000 0.942 65 D HN 0.409 nan 8.370 nan 0.000 0.467 66 L N 0.233 121.505 121.223 0.082 0.000 2.291 66 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 66 L C 1.772 178.667 176.870 0.041 0.000 1.120 66 L CA 0.607 55.511 54.840 0.108 0.000 0.799 66 L CB -0.301 41.918 42.059 0.267 0.000 0.925 66 L HN 0.139 nan 8.230 nan 0.000 0.446 67 I N -3.759 116.811 120.570 -0.000 0.000 3.914 67 I HA 0.221 4.391 4.170 -0.000 0.000 0.333 67 I C 0.584 176.689 176.117 -0.020 0.000 1.449 67 I CA -0.308 60.962 61.300 -0.049 0.000 1.135 67 I CB 0.005 37.918 38.000 -0.146 0.000 1.073 67 I HN -0.028 nan 8.210 nan 0.000 0.401 68 R N 1.635 122.079 120.500 -0.092 0.000 2.720 68 R HA 0.534 4.874 4.340 -0.000 0.000 0.272 68 R C -2.530 173.446 176.300 -0.540 0.000 0.991 68 R CA -1.921 54.038 56.100 -0.234 0.000 1.010 68 R CB 0.676 30.883 30.300 -0.154 0.000 1.141 68 R HN -0.081 nan 8.270 nan 0.000 0.494 69 P HA -0.076 nan 4.420 nan 0.000 0.261 69 P C 0.517 177.571 177.300 -0.410 0.000 1.173 69 P CA 1.209 63.689 63.100 -1.033 0.000 0.760 69 P CB 0.478 31.787 31.700 -0.651 0.000 0.783 70 G N 1.786 110.443 108.800 -0.239 0.000 2.241 70 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.244 70 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.244 70 G C 0.587 175.464 174.900 -0.039 0.000 0.998 70 G CA -0.162 44.886 45.100 -0.086 0.000 0.621 70 G HN 0.895 nan 8.290 nan 0.000 0.519 71 G N -0.617 108.153 108.800 -0.050 0.000 2.476 71 G HA2 0.466 4.426 3.960 -0.000 0.000 0.286 71 G HA3 0.466 4.426 3.960 -0.000 0.000 0.286 71 G C 0.626 175.571 174.900 0.074 0.000 1.177 71 G CA 0.328 45.437 45.100 0.014 0.000 0.870 71 G HN 0.229 nan 8.290 nan 0.000 0.528 72 N N 0.447 119.189 118.700 0.070 0.000 2.461 72 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 72 N C 1.405 176.965 175.510 0.083 0.000 1.134 72 N CA 0.413 53.508 53.050 0.076 0.000 0.878 72 N CB 0.170 38.690 38.487 0.056 0.000 0.972 72 N HN 0.439 nan 8.380 nan 0.000 0.456 73 A N -0.096 122.773 122.820 0.081 0.000 2.630 73 A HA 0.152 4.472 4.320 -0.000 0.000 0.290 73 A C -0.662 176.914 177.584 -0.014 0.000 1.267 73 A CA -0.397 51.646 52.037 0.010 0.000 0.950 73 A CB -0.160 18.804 19.000 -0.059 0.000 1.144 73 A HN 0.399 nan 8.150 nan 0.000 0.527 74 Y N 0.589 120.842 120.300 -0.079 0.000 2.477 74 Y HA 0.590 5.140 4.550 -0.000 0.000 0.347 74 Y C -2.787 173.088 175.900 -0.042 0.000 0.981 74 Y CA -2.084 55.971 58.100 -0.075 0.000 1.033 74 Y CB 2.447 40.867 38.460 -0.066 0.000 1.245 74 Y HN 0.138 nan 8.280 nan 0.000 0.455 75 P HA 0.144 nan 4.420 nan 0.000 0.341 75 P C -0.083 176.989 177.300 -0.380 0.000 1.332 75 P CA 0.272 62.857 63.100 -0.859 0.000 0.769 75 P CB 0.997 32.245 31.700 -0.754 0.000 1.726 76 N N -0.564 117.950 118.700 -0.311 0.000 2.137 76 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 76 N C 1.944 177.382 175.510 -0.121 0.000 1.017 76 N CA 1.080 54.021 53.050 -0.180 0.000 0.859 76 N CB -0.690 37.713 38.487 -0.140 0.000 1.002 76 N HN 0.366 nan 8.380 nan 0.000 0.428 77 R N 0.891 121.324 120.500 -0.112 0.000 2.081 77 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 77 R C 2.014 178.292 176.300 -0.037 0.000 1.131 77 R CA 1.070 57.133 56.100 -0.062 0.000 0.960 77 R CB 0.072 30.340 30.300 -0.053 0.000 0.856 77 R HN 0.188 nan 8.270 nan 0.000 0.436 78 R N -0.324 120.149 120.500 -0.046 0.000 2.073 78 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 78 R C 2.277 178.574 176.300 -0.004 0.000 1.120 78 R CA 1.380 57.476 56.100 -0.006 0.000 0.967 78 R CB -0.268 30.041 30.300 0.014 0.000 0.862 78 R HN 0.184 nan 8.270 nan 0.000 0.436 79 M N 0.916 120.483 119.600 -0.054 0.000 2.080 79 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 79 M C 2.098 178.393 176.300 -0.009 0.000 1.068 79 M CA 1.884 57.145 55.300 -0.066 0.000 1.109 79 M CB -0.426 32.082 32.600 -0.152 0.000 1.342 79 M HN 0.113 nan 8.290 nan 0.000 0.405 80 A N -0.231 122.579 122.820 -0.017 0.000 1.908 80 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 80 A C 2.404 180.008 177.584 0.032 0.000 1.181 80 A CA 2.310 54.350 52.037 0.005 0.000 0.627 80 A CB -1.535 17.460 19.000 -0.009 0.000 0.818 80 A HN 0.681 nan 8.150 nan 0.000 0.445 81 A N -1.106 121.735 122.820 0.036 0.000 1.902 81 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 81 A C 2.424 180.063 177.584 0.091 0.000 1.181 81 A CA 1.774 53.848 52.037 0.061 0.000 0.623 81 A CB -1.449 17.589 19.000 0.063 0.000 0.818 81 A HN 0.840 nan 8.150 nan 0.000 0.443 82 C N -0.411 118.946 119.300 0.096 0.000 2.436 82 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 82 C C 2.629 177.693 174.990 0.124 0.000 1.241 82 C CA 1.251 60.345 59.018 0.125 0.000 1.721 82 C CB -1.581 26.262 27.740 0.171 0.000 2.043 82 C HN 0.588 nan 8.230 nan 0.000 0.472 83 L N 0.667 121.957 121.223 0.113 0.000 2.083 83 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 83 L C 3.026 179.945 176.870 0.082 0.000 1.083 83 L CA 1.893 56.793 54.840 0.100 0.000 0.752 83 L CB -0.882 41.227 42.059 0.082 0.000 0.899 83 L HN 0.433 nan 8.230 nan 0.000 0.433 84 R N 0.460 121.005 120.500 0.074 0.000 2.081 84 R HA -0.194 4.145 4.340 -0.000 0.000 0.235 84 R C 1.744 178.095 176.300 0.085 0.000 1.131 84 R CA 2.096 58.237 56.100 0.068 0.000 0.960 84 R CB -0.226 30.110 30.300 0.060 0.000 0.856 84 R HN 0.302 nan 8.270 nan 0.000 0.436 85 D N 0.373 120.838 120.400 0.109 0.000 2.149 85 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 85 D C 1.979 178.355 176.300 0.126 0.000 0.990 85 D CA 1.500 55.584 54.000 0.139 0.000 0.839 85 D CB -0.140 40.778 40.800 0.198 0.000 0.948 85 D HN 0.315 nan 8.370 nan 0.000 0.460 86 M N 0.174 119.838 119.600 0.107 0.000 2.086 86 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 86 M C 2.188 178.540 176.300 0.087 0.000 1.067 86 M CA 1.148 56.507 55.300 0.098 0.000 1.116 86 M CB -0.237 32.414 32.600 0.084 0.000 1.348 86 M HN -0.017 nan 8.290 nan 0.000 0.407 87 E N 1.499 121.740 120.200 0.068 0.000 2.058 87 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 87 E C 1.788 178.397 176.600 0.016 0.000 0.997 87 E CA 1.653 58.075 56.400 0.036 0.000 0.801 87 E CB -0.289 29.428 29.700 0.028 0.000 0.746 87 E HN 0.549 nan 8.360 nan 0.000 0.450 88 I N 0.675 121.279 120.570 0.057 0.000 2.127 88 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 88 I C 2.658 178.859 176.117 0.141 0.000 1.075 88 I CA 1.154 62.514 61.300 0.101 0.000 1.334 88 I CB -0.253 37.843 38.000 0.161 0.000 1.040 88 I HN 0.118 nan 8.210 nan 0.000 0.405 89 I N -0.128 120.517 120.570 0.125 0.000 2.226 89 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 89 I C 2.431 178.564 176.117 0.026 0.000 1.100 89 I CA 1.105 62.472 61.300 0.110 0.000 1.374 89 I CB -0.274 37.798 38.000 0.119 0.000 1.057 89 I HN 0.221 nan 8.210 nan 0.000 0.413 90 L N 0.853 122.091 121.223 0.026 0.000 2.131 90 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 90 L C 2.578 179.348 176.870 -0.167 0.000 1.092 90 L CA 1.694 56.528 54.840 -0.011 0.000 0.759 90 L CB -0.599 41.505 42.059 0.075 0.000 0.903 90 L HN 0.087 nan 8.230 nan 0.000 0.435 91 R N -2.040 118.308 120.500 -0.255 0.000 2.066 91 R HA -0.202 4.138 4.340 -0.000 0.000 0.232 91 R C 2.266 177.992 176.300 -0.958 0.000 1.131 91 R CA 1.889 57.635 56.100 -0.591 0.000 0.955 91 R CB -0.454 29.483 30.300 -0.604 0.000 0.851 91 R HN 0.373 nan 8.270 nan 0.000 0.432 92 Y N -0.262 119.735 120.300 -0.505 0.000 2.293 92 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 92 Y C 2.233 177.964 175.900 -0.283 0.000 1.137 92 Y CA 1.019 58.909 58.100 -0.351 0.000 1.202 92 Y CB -0.211 38.168 38.460 -0.135 0.000 0.990 92 Y HN -0.106 nan 8.280 nan 0.000 0.537 93 V N -0.241 119.557 119.914 -0.193 0.000 2.295 93 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 93 V C 2.390 178.323 176.094 -0.269 0.000 1.049 93 V CA 2.216 64.325 62.300 -0.318 0.000 1.024 93 V CB -1.084 30.345 31.823 -0.656 0.000 0.648 93 V HN 0.576 nan 8.190 nan 0.000 0.447 94 S N -1.005 114.550 115.700 -0.242 0.000 2.402 94 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 94 S C 2.005 176.591 174.600 -0.024 0.000 1.021 94 S CA 1.262 59.388 58.200 -0.124 0.000 0.974 94 S CB -0.633 62.495 63.200 -0.119 0.000 0.800 94 S HN 0.523 nan 8.310 nan 0.000 0.484 95 Y N 2.472 122.694 120.300 -0.130 0.000 2.145 95 Y HA 0.122 4.672 4.550 -0.000 0.000 0.286 95 Y C 3.091 178.902 175.900 -0.147 0.000 1.145 95 Y CA -0.054 57.976 58.100 -0.117 0.000 1.148 95 Y CB -1.509 36.889 38.460 -0.105 0.000 0.981 95 Y HN 0.389 nan 8.280 nan 0.000 0.507 96 A N -0.257 122.511 122.820 -0.086 0.000 1.940 96 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 96 A C 2.301 179.626 177.584 -0.432 0.000 1.176 96 A CA 1.698 53.483 52.037 -0.420 0.000 0.631 96 A CB -1.081 17.404 19.000 -0.858 0.000 0.814 96 A HN 0.386 nan 8.150 nan 0.000 0.446 97 L N -1.055 120.044 121.223 -0.206 0.000 2.141 97 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 97 L C 2.193 179.115 176.870 0.086 0.000 1.094 97 L CA 1.618 56.512 54.840 0.090 0.000 0.763 97 L CB -0.527 41.625 42.059 0.155 0.000 0.908 97 L HN 0.376 nan 8.230 nan 0.000 0.437 98 L N -0.261 120.996 121.223 0.057 0.000 2.027 98 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 98 L C 2.485 179.397 176.870 0.070 0.000 1.074 98 L CA 2.059 56.940 54.840 0.068 0.000 0.745 98 L CB -1.048 41.049 42.059 0.063 0.000 0.898 98 L HN 0.235 nan 8.230 nan 0.000 0.433 99 A N -0.686 122.157 122.820 0.038 0.000 1.972 99 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 99 A C 1.874 179.496 177.584 0.063 0.000 1.169 99 A CA 1.224 53.287 52.037 0.044 0.000 0.635 99 A CB -1.242 17.756 19.000 -0.003 0.000 0.810 99 A HN 0.987 nan 8.150 nan 0.000 0.446 100 G N -1.251 107.590 108.800 0.067 0.000 2.160 100 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.251 100 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.251 100 G C -0.193 174.785 174.900 0.130 0.000 1.008 100 G CA 0.750 45.924 45.100 0.123 0.000 0.724 100 G HN 0.867 nan 8.290 nan 0.000 0.514 101 D N -2.092 118.335 120.400 0.046 0.000 2.886 101 D HA 0.660 5.300 4.640 -0.000 0.000 0.216 101 D C 0.706 176.933 176.300 -0.122 0.000 1.256 101 D CA 0.393 54.413 54.000 0.034 0.000 0.844 101 D CB 0.711 41.523 40.800 0.020 0.000 1.669 101 D HN 0.498 nan 8.370 nan 0.000 0.513 102 A N 1.856 124.664 122.820 -0.019 0.000 2.238 102 A HA 0.052 4.372 4.320 -0.000 0.000 0.208 102 A C 1.907 179.462 177.584 -0.047 0.000 1.177 102 A CA 1.134 53.121 52.037 -0.084 0.000 0.804 102 A CB -0.544 18.539 19.000 0.139 0.000 0.823 102 A HN 0.547 nan 8.150 nan 0.000 0.482 103 S N -0.397 115.289 115.700 -0.023 0.000 2.382 103 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 103 S C 1.800 176.392 174.600 -0.014 0.000 1.027 103 S CA 1.387 59.581 58.200 -0.011 0.000 0.991 103 S CB -0.993 62.206 63.200 -0.002 0.000 0.823 103 S HN 0.506 nan 8.310 nan 0.000 0.469 104 V N 1.241 121.155 119.914 -0.001 0.000 2.407 104 V HA -0.071 4.049 4.120 -0.000 0.000 0.248 104 V C 2.338 178.461 176.094 0.048 0.000 1.055 104 V CA 1.927 64.260 62.300 0.055 0.000 1.049 104 V CB -0.527 31.372 31.823 0.126 0.000 0.662 104 V HN 0.559 nan 8.190 nan 0.000 0.455 105 L N 0.511 121.744 121.223 0.016 0.000 2.027 105 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 105 L C 2.391 179.200 176.870 -0.101 0.000 1.074 105 L CA 2.717 57.535 54.840 -0.037 0.000 0.745 105 L CB -0.964 41.067 42.059 -0.047 0.000 0.898 105 L HN 0.493 nan 8.230 nan 0.000 0.433 106 E N -0.136 120.028 120.200 -0.060 0.000 2.031 106 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 106 E C 1.837 178.387 176.600 -0.085 0.000 0.994 106 E CA 1.953 58.319 56.400 -0.056 0.000 0.800 106 E CB -0.292 29.394 29.700 -0.023 0.000 0.752 106 E HN 0.568 nan 8.360 nan 0.000 0.447 107 D N -0.454 119.899 120.400 -0.078 0.000 2.123 107 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 107 D C 1.624 177.850 176.300 -0.123 0.000 0.976 107 D CA 0.995 54.950 54.000 -0.076 0.000 0.831 107 D CB -0.098 40.676 40.800 -0.044 0.000 0.974 107 D HN 0.191 nan 8.370 nan 0.000 0.469 108 R N -1.028 119.351 120.500 -0.202 0.000 2.362 108 R HA 0.242 4.582 4.340 -0.000 0.000 0.227 108 R C 1.204 177.154 176.300 -0.583 0.000 0.905 108 R CA -0.052 55.860 56.100 -0.313 0.000 1.067 108 R CB 0.654 30.824 30.300 -0.216 0.000 1.078 108 R HN 0.178 nan 8.270 nan 0.000 0.516 109 C N -1.185 117.808 119.300 -0.511 0.000 2.947 109 C HA 0.266 4.726 4.460 -0.000 0.000 0.453 109 C C 1.780 176.640 174.990 -0.217 0.000 1.467 109 C CA -0.182 58.561 59.018 -0.458 0.000 2.442 109 C CB -0.237 27.143 27.740 -0.601 0.000 2.794 109 C HN 0.343 nan 8.230 nan 0.000 0.543 110 L N 1.833 122.962 121.223 -0.155 0.000 2.240 110 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 110 L C 0.568 177.395 176.870 -0.072 0.000 1.106 110 L CA 0.616 55.409 54.840 -0.078 0.000 0.793 110 L CB -0.760 41.276 42.059 -0.039 0.000 0.927 110 L HN 0.438 nan 8.230 nan 0.000 0.446 111 N N 1.168 119.817 118.700 -0.085 0.000 2.429 111 N HA 0.102 4.842 4.740 -0.000 0.000 0.271 111 N C 0.987 176.453 175.510 -0.072 0.000 1.272 111 N CA 1.143 54.153 53.050 -0.066 0.000 0.921 111 N CB 0.456 38.903 38.487 -0.066 0.000 1.128 111 N HN 0.337 nan 8.380 nan 0.000 0.481 112 G N 2.672 111.438 108.800 -0.057 0.000 2.179 112 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 112 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 112 G C 0.716 175.560 174.900 -0.093 0.000 0.977 112 G CA 0.412 45.475 45.100 -0.061 0.000 0.641 112 G HN 0.575 nan 8.290 nan 0.000 0.533 113 L N 0.965 122.122 121.223 -0.110 0.000 2.072 113 L HA 0.326 4.665 4.340 -0.000 0.000 0.205 113 L C 2.569 179.326 176.870 -0.188 0.000 1.079 113 L CA 2.971 57.682 54.840 -0.214 0.000 0.752 113 L CB -0.569 41.379 42.059 -0.185 0.000 0.906 113 L HN 0.363 nan 8.230 nan 0.000 0.436 114 K N -0.503 119.896 120.400 -0.002 0.000 2.063 114 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 114 K C 1.860 178.502 176.600 0.071 0.000 1.048 114 K CA 1.894 58.248 56.287 0.112 0.000 0.928 114 K CB 0.011 32.566 32.500 0.091 0.000 0.713 114 K HN 0.310 nan 8.250 nan 0.000 0.442 115 E N -0.079 120.125 120.200 0.008 0.000 2.077 115 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 115 E C 1.969 178.563 176.600 -0.011 0.000 0.989 115 E CA 1.844 58.246 56.400 0.003 0.000 0.800 115 E CB -0.451 29.240 29.700 -0.014 0.000 0.746 115 E HN 0.299 nan 8.360 nan 0.000 0.452 116 T N 0.254 114.761 114.554 -0.077 0.000 2.684 116 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 116 T C 1.399 176.073 174.700 -0.044 0.000 1.036 116 T CA 1.473 63.504 62.100 -0.114 0.000 1.148 116 T CB -0.479 68.241 68.868 -0.246 0.000 0.863 116 T HN 0.154 nan 8.240 nan 0.000 0.436 117 Y N 0.954 121.261 120.300 0.011 0.000 2.181 117 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 117 Y C 2.589 178.499 175.900 0.016 0.000 1.146 117 Y CA -0.269 57.841 58.100 0.016 0.000 1.164 117 Y CB -1.148 37.323 38.460 0.018 0.000 0.982 117 Y HN 0.024 nan 8.280 nan 0.000 0.515 118 V N -0.305 119.713 119.914 0.174 0.000 2.343 118 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 118 V C 2.533 178.670 176.094 0.071 0.000 1.051 118 V CA 1.640 64.000 62.300 0.100 0.000 1.036 118 V CB -1.387 30.479 31.823 0.071 0.000 0.654 118 V HN 0.431 nan 8.190 nan 0.000 0.451 119 A N -0.355 122.499 122.820 0.057 0.000 1.933 119 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 119 A C 2.165 179.779 177.584 0.050 0.000 1.175 119 A CA 1.734 53.795 52.037 0.040 0.000 0.628 119 A CB -0.511 18.502 19.000 0.021 0.000 0.814 119 A HN 0.519 nan 8.150 nan 0.000 0.444 120 L N -1.437 119.831 121.223 0.074 0.000 2.395 120 L HA 0.105 4.445 4.340 -0.000 0.000 0.218 120 L C 1.767 178.685 176.870 0.079 0.000 1.130 120 L CA 0.616 55.506 54.840 0.082 0.000 0.826 120 L CB -0.289 41.843 42.059 0.122 0.000 0.941 120 L HN 0.612 nan 8.230 nan 0.000 0.451 121 G N 0.086 108.933 108.800 0.078 0.000 2.143 121 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.248 121 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.248 121 G C 0.282 175.217 174.900 0.058 0.000 0.991 121 G CA 0.320 45.456 45.100 0.060 0.000 0.689 121 G HN 0.270 nan 8.290 nan 0.000 0.522 122 T N 3.157 117.759 114.554 0.081 0.000 2.814 122 T HA 0.473 4.823 4.350 -0.000 0.000 0.297 122 T C -1.809 172.871 174.700 -0.032 0.000 0.956 122 T CA -0.411 61.704 62.100 0.025 0.000 1.123 122 T CB 1.709 70.604 68.868 0.045 0.000 0.902 122 T HN 0.216 nan 8.240 nan 0.000 0.528 123 P HA 0.111 nan 4.420 nan 0.000 0.274 123 P C 1.148 178.377 177.300 -0.117 0.000 1.291 123 P CA -0.223 62.844 63.100 -0.055 0.000 0.815 123 P CB 0.403 32.084 31.700 -0.033 0.000 0.897 124 T N 1.626 116.128 114.554 -0.087 0.000 2.833 124 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 124 T C 1.622 176.273 174.700 -0.082 0.000 1.054 124 T CA 0.876 62.913 62.100 -0.104 0.000 1.135 124 T CB -0.350 68.527 68.868 0.014 0.000 0.869 124 T HN 0.271 nan 8.240 nan 0.000 0.466 125 R N 0.920 121.389 120.500 -0.051 0.000 2.148 125 R HA 0.122 4.462 4.340 -0.000 0.000 0.223 125 R C 2.821 179.087 176.300 -0.056 0.000 1.088 125 R CA 1.169 57.246 56.100 -0.038 0.000 0.985 125 R CB -0.271 30.015 30.300 -0.022 0.000 0.880 125 R HN 0.404 nan 8.270 nan 0.000 0.451 126 S N 0.441 116.096 115.700 -0.074 0.000 2.406 126 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 126 S C 2.087 176.620 174.600 -0.113 0.000 1.020 126 S CA 0.854 59.004 58.200 -0.084 0.000 0.965 126 S CB 0.018 63.179 63.200 -0.065 0.000 0.798 126 S HN 0.056 nan 8.310 nan 0.000 0.488 127 V N 2.200 122.020 119.914 -0.158 0.000 2.307 127 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 127 V C 2.706 178.758 176.094 -0.071 0.000 1.045 127 V CA 1.620 63.818 62.300 -0.170 0.000 1.024 127 V CB -1.297 30.299 31.823 -0.378 0.000 0.651 127 V HN 0.524 nan 8.190 nan 0.000 0.449 128 A N 0.541 123.332 122.820 -0.048 0.000 1.908 128 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 128 A C 2.316 179.893 177.584 -0.012 0.000 1.181 128 A CA 2.389 54.424 52.037 -0.003 0.000 0.627 128 A CB -0.577 18.425 19.000 0.004 0.000 0.818 128 A HN 0.457 nan 8.150 nan 0.000 0.445 129 R N 0.212 120.688 120.500 -0.040 0.000 2.081 129 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 129 R C 2.160 178.421 176.300 -0.066 0.000 1.131 129 R CA 1.994 58.062 56.100 -0.054 0.000 0.960 129 R CB -1.028 29.230 30.300 -0.070 0.000 0.856 129 R HN 0.407 nan 8.270 nan 0.000 0.436 130 A N -0.288 122.485 122.820 -0.079 0.000 1.908 130 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 130 A C 2.350 179.925 177.584 -0.015 0.000 1.181 130 A CA 1.929 53.919 52.037 -0.077 0.000 0.627 130 A CB -0.798 18.152 19.000 -0.083 0.000 0.818 130 A HN 0.190 nan 8.150 nan 0.000 0.445 131 V N -0.434 119.499 119.914 0.032 0.000 2.295 131 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 131 V C 2.646 178.774 176.094 0.056 0.000 1.049 131 V CA 2.299 64.669 62.300 0.116 0.000 1.024 131 V CB -0.971 30.948 31.823 0.161 0.000 0.648 131 V HN 0.644 nan 8.190 nan 0.000 0.447 132 Q N -0.508 119.294 119.800 0.004 0.000 2.077 132 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 132 Q C 2.282 178.208 176.000 -0.124 0.000 0.989 132 Q CA 1.940 57.709 55.803 -0.057 0.000 0.853 132 Q CB -0.289 28.424 28.738 -0.042 0.000 0.907 132 Q HN 0.553 nan 8.270 nan 0.000 0.418 133 L N -0.422 120.742 121.223 -0.098 0.000 2.093 133 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 133 L C 2.412 179.203 176.870 -0.131 0.000 1.085 133 L CA 0.934 55.710 54.840 -0.106 0.000 0.755 133 L CB -0.241 41.767 42.059 -0.086 0.000 0.904 133 L HN 0.367 nan 8.230 nan 0.000 0.435 134 M N -0.619 118.909 119.600 -0.120 0.000 2.159 134 M HA -0.245 4.235 4.480 -0.000 0.000 0.263 134 M C 2.372 178.396 176.300 -0.459 0.000 1.063 134 M CA 1.597 56.822 55.300 -0.126 0.000 1.110 134 M CB -0.352 32.288 32.600 0.067 0.000 1.374 134 M HN 0.153 nan 8.290 nan 0.000 0.411 135 K N 0.904 120.772 120.400 -0.887 0.000 2.044 135 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 135 K C 1.597 177.847 176.600 -0.583 0.000 1.049 135 K CA 1.861 57.321 56.287 -1.377 0.000 0.927 135 K CB -0.029 31.920 32.500 -0.918 0.000 0.713 135 K HN 0.380 nan 8.250 nan 0.000 0.443 136 E N -0.482 119.515 120.200 -0.338 0.000 2.051 136 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 136 E C 2.014 178.512 176.600 -0.170 0.000 0.991 136 E CA 1.892 58.171 56.400 -0.203 0.000 0.799 136 E CB -0.074 29.538 29.700 -0.147 0.000 0.748 136 E HN 0.378 nan 8.360 nan 0.000 0.449 137 T N 0.868 115.334 114.554 -0.147 0.000 2.777 137 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 137 T C 2.009 176.702 174.700 -0.011 0.000 1.040 137 T CA 1.083 63.126 62.100 -0.094 0.000 1.141 137 T CB -0.216 68.646 68.868 -0.010 0.000 0.868 137 T HN 0.239 nan 8.240 nan 0.000 0.444 138 A N 1.316 124.139 122.820 0.006 0.000 1.877 138 A HA -0.029 4.290 4.320 -0.000 0.000 0.216 138 A C 2.291 179.939 177.584 0.107 0.000 1.186 138 A CA 1.240 53.357 52.037 0.132 0.000 0.620 138 A CB -0.831 18.256 19.000 0.145 0.000 0.822 138 A HN 0.507 nan 8.150 nan 0.000 0.443 139 I N -0.298 120.264 120.570 -0.013 0.000 2.226 139 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 139 I C 2.710 178.812 176.117 -0.025 0.000 1.100 139 I CA 1.049 62.347 61.300 -0.002 0.000 1.374 139 I CB -0.660 37.312 38.000 -0.046 0.000 1.057 139 I HN 0.415 nan 8.210 nan 0.000 0.413 140 G N 0.228 108.968 108.800 -0.099 0.000 2.476 140 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 140 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 140 G C 1.456 176.248 174.900 -0.181 0.000 1.164 140 G CA 0.914 45.905 45.100 -0.181 0.000 0.768 140 G HN 0.278 nan 8.290 nan 0.000 0.560 141 Y N 0.414 120.713 120.300 -0.001 0.000 2.242 141 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 141 Y C 3.060 178.972 175.900 0.020 0.000 1.137 141 Y CA 0.615 58.721 58.100 0.011 0.000 1.181 141 Y CB -0.630 37.840 38.460 0.018 0.000 0.989 141 Y HN 0.047 nan 8.280 nan 0.000 0.527 142 V N 0.460 120.475 119.914 0.169 0.000 2.392 142 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 142 V C 1.786 177.925 176.094 0.074 0.000 1.059 142 V CA 2.039 64.408 62.300 0.116 0.000 1.051 142 V CB -0.501 31.385 31.823 0.106 0.000 0.658 142 V HN 0.462 nan 8.190 nan 0.000 0.455 143 N N -0.370 118.356 118.700 0.042 0.000 2.446 143 N HA -0.010 4.729 4.740 -0.000 0.000 0.179 143 N C 0.993 176.513 175.510 0.016 0.000 1.054 143 N CA 0.666 53.727 53.050 0.018 0.000 0.905 143 N CB 0.260 38.741 38.487 -0.009 0.000 0.973 143 N HN 0.345 nan 8.380 nan 0.000 0.448 144 S N 1.614 117.331 115.700 0.028 0.000 2.256 144 S HA 0.264 4.734 4.470 -0.000 0.000 0.210 144 S C -2.338 172.309 174.600 0.078 0.000 1.329 144 S CA -0.990 57.228 58.200 0.030 0.000 1.267 144 S CB 1.208 64.400 63.200 -0.013 0.000 1.086 144 S HN 0.209 nan 8.310 nan 0.000 0.468 145 P HA 0.358 nan 4.420 nan 0.000 0.276 145 P C -0.698 176.635 177.300 0.055 0.000 1.261 145 P CA -0.429 62.717 63.100 0.076 0.000 0.800 145 P CB 0.646 32.383 31.700 0.061 0.000 1.066 146 S N -0.593 115.136 115.700 0.049 0.000 2.438 146 S HA 0.478 4.948 4.470 -0.000 0.000 0.293 146 S C 1.002 175.618 174.600 0.028 0.000 1.141 146 S CA 0.242 58.464 58.200 0.036 0.000 1.080 146 S CB 0.360 63.580 63.200 0.033 0.000 0.978 146 S HN 0.931 nan 8.310 nan 0.000 0.479 147 G N 2.155 110.968 108.800 0.023 0.000 2.225 147 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.267 147 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.267 147 G C 0.052 174.964 174.900 0.020 0.000 1.024 147 G CA 0.089 45.200 45.100 0.019 0.000 0.784 147 G HN 0.663 nan 8.290 nan 0.000 0.507 148 V N 0.569 120.496 119.914 0.023 0.000 2.607 148 V HA 0.463 4.583 4.120 -0.000 0.000 0.289 148 V C 1.298 177.404 176.094 0.020 0.000 1.053 148 V CA -0.037 62.277 62.300 0.023 0.000 0.996 148 V CB 1.515 33.355 31.823 0.029 0.000 0.995 148 V HN 0.348 nan 8.190 nan 0.000 0.476 149 T N 5.218 119.784 114.554 0.019 0.000 2.902 149 T HA 0.068 4.417 4.350 -0.000 0.000 0.301 149 T C 0.449 175.160 174.700 0.017 0.000 1.012 149 T CA 0.151 62.261 62.100 0.017 0.000 1.151 149 T CB -0.027 68.851 68.868 0.016 0.000 0.946 149 T HN 0.566 nan 8.240 nan 0.000 0.542 150 R N 1.651 122.160 120.500 0.015 0.000 2.543 150 R HA 0.514 4.854 4.340 -0.000 0.000 0.277 150 R C 0.358 176.666 176.300 0.014 0.000 1.074 150 R CA 0.155 56.263 56.100 0.014 0.000 1.076 150 R CB 0.326 30.632 30.300 0.011 0.000 0.993 150 R HN 0.919 nan 8.270 nan 0.000 0.459 151 G N 1.627 110.436 108.800 0.014 0.000 2.341 151 G HA2 0.021 3.981 3.960 -0.000 0.000 0.299 151 G HA3 0.021 3.981 3.960 -0.000 0.000 0.299 151 G C -1.931 172.977 174.900 0.013 0.000 1.274 151 G CA -0.663 44.445 45.100 0.013 0.000 0.853 151 G HN 0.535 nan 8.290 nan 0.000 0.493 152 D N -0.871 119.537 120.400 0.013 0.000 2.373 152 D HA 0.528 5.168 4.640 -0.000 0.000 0.227 152 D C 0.551 176.860 176.300 0.015 0.000 1.091 152 D CA -0.372 53.635 54.000 0.012 0.000 0.840 152 D CB 0.823 41.628 40.800 0.009 0.000 1.060 152 D HN 0.372 nan 8.370 nan 0.000 0.502 153 C N 2.804 122.114 119.300 0.017 0.000 2.881 153 C HA 0.104 4.564 4.460 -0.000 0.000 0.290 153 C C 2.279 177.280 174.990 0.018 0.000 1.362 153 C CA 0.203 59.234 59.018 0.022 0.000 1.757 153 C CB -1.541 26.217 27.740 0.030 0.000 2.265 153 C HN 0.772 nan 8.230 nan 0.000 0.600 154 S N 2.247 117.953 115.700 0.011 0.000 2.374 154 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 154 S C 2.041 176.642 174.600 0.002 0.000 1.037 154 S CA 1.667 59.870 58.200 0.005 0.000 1.024 154 S CB -0.465 62.736 63.200 0.000 0.000 0.861 154 S HN 0.643 nan 8.310 nan 0.000 0.456 155 A N 1.944 124.765 122.820 0.002 0.000 1.877 155 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 155 A C 2.387 179.969 177.584 -0.003 0.000 1.186 155 A CA 1.555 53.590 52.037 -0.004 0.000 0.620 155 A CB -0.909 18.090 19.000 -0.002 0.000 0.822 155 A HN 0.539 nan 8.150 nan 0.000 0.443 156 L N -0.696 120.536 121.223 0.014 0.000 2.056 156 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 156 L C 2.545 179.436 176.870 0.034 0.000 1.078 156 L CA 0.897 55.755 54.840 0.030 0.000 0.749 156 L CB -0.410 41.678 42.059 0.049 0.000 0.901 156 L HN 0.248 nan 8.230 nan 0.000 0.433 157 V N 0.165 120.098 119.914 0.032 0.000 2.287 157 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 157 V C 2.220 178.324 176.094 0.016 0.000 1.053 157 V CA 1.893 64.215 62.300 0.037 0.000 1.027 157 V CB -0.661 31.177 31.823 0.025 0.000 0.646 157 V HN 0.504 nan 8.190 nan 0.000 0.447 158 N N -0.111 118.583 118.700 -0.009 0.000 2.166 158 N HA -0.193 4.546 4.740 -0.000 0.000 0.186 158 N C 1.906 177.368 175.510 -0.080 0.000 1.019 158 N CA 1.584 54.614 53.050 -0.032 0.000 0.856 158 N CB -0.295 38.171 38.487 -0.035 0.000 0.993 158 N HN 0.647 nan 8.380 nan 0.000 0.426 159 E N 0.537 120.673 120.200 -0.106 0.000 2.072 159 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 159 E C 1.787 178.152 176.600 -0.393 0.000 0.985 159 E CA 0.909 57.154 56.400 -0.258 0.000 0.801 159 E CB 0.006 29.610 29.700 -0.161 0.000 0.750 159 E HN 0.299 nan 8.360 nan 0.000 0.452 160 A N 1.476 124.248 122.820 -0.081 0.000 1.883 160 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 160 A C 2.443 180.146 177.584 0.198 0.000 1.186 160 A CA 2.025 54.135 52.037 0.122 0.000 0.624 160 A CB -0.925 18.220 19.000 0.241 0.000 0.822 160 A HN 0.417 nan 8.150 nan 0.000 0.444 161 A N -0.181 122.727 122.820 0.146 0.000 1.917 161 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 161 A C 2.485 180.124 177.584 0.091 0.000 1.182 161 A CA 2.987 55.118 52.037 0.158 0.000 0.633 161 A CB -1.650 17.378 19.000 0.047 0.000 0.819 161 A HN 0.900 nan 8.150 nan 0.000 0.448 162 T N -3.160 111.341 114.554 -0.087 0.000 2.720 162 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 162 T C 1.751 176.420 174.700 -0.051 0.000 1.037 162 T CA 1.710 63.733 62.100 -0.128 0.000 1.144 162 T CB -0.649 68.064 68.868 -0.258 0.000 0.864 162 T HN 0.446 nan 8.240 nan 0.000 0.444 163 Y N 0.736 121.059 120.300 0.038 0.000 2.200 163 Y HA 0.185 4.735 4.550 -0.000 0.000 0.290 163 Y C 2.229 178.096 175.900 -0.054 0.000 1.137 163 Y CA -0.257 57.818 58.100 -0.042 0.000 1.163 163 Y CB -1.196 37.188 38.460 -0.128 0.000 0.988 163 Y HN 0.185 nan 8.280 nan 0.000 0.518 164 F N 0.657 120.704 119.950 0.161 0.000 2.102 164 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 164 F C 2.097 177.936 175.800 0.066 0.000 1.105 164 F CA 1.718 59.776 58.000 0.097 0.000 1.239 164 F CB -0.625 38.414 39.000 0.065 0.000 0.991 164 F HN 0.011 nan 8.300 nan 0.000 0.474 165 D N -0.057 120.488 120.400 0.241 0.000 2.178 165 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 165 D C 2.129 178.492 176.300 0.104 0.000 0.980 165 D CA 1.034 55.114 54.000 0.132 0.000 0.842 165 D CB -0.341 40.508 40.800 0.081 0.000 0.948 165 D HN 0.199 nan 8.370 nan 0.000 0.472 166 K N 0.476 120.941 120.400 0.109 0.000 2.009 166 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 166 K C 2.043 178.694 176.600 0.086 0.000 1.049 166 K CA 1.415 57.758 56.287 0.093 0.000 0.929 166 K CB -0.097 32.476 32.500 0.121 0.000 0.714 166 K HN 0.042 nan 8.250 nan 0.000 0.440 167 A N 0.839 123.718 122.820 0.098 0.000 1.883 167 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 167 A C 2.321 179.964 177.584 0.098 0.000 1.186 167 A CA 2.096 54.186 52.037 0.090 0.000 0.624 167 A CB -1.005 18.052 19.000 0.095 0.000 0.822 167 A HN 0.455 nan 8.150 nan 0.000 0.444 168 A N -0.271 122.614 122.820 0.109 0.000 1.908 168 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 168 A C 2.503 180.126 177.584 0.065 0.000 1.181 168 A CA 2.288 54.377 52.037 0.086 0.000 0.627 168 A CB -1.012 18.038 19.000 0.083 0.000 0.818 168 A HN 1.109 nan 8.150 nan 0.000 0.445 169 A N -1.105 121.752 122.820 0.061 0.000 1.929 169 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 169 A C 2.446 180.059 177.584 0.048 0.000 1.176 169 A CA 1.966 54.031 52.037 0.047 0.000 0.628 169 A CB -0.810 18.215 19.000 0.042 0.000 0.816 169 A HN 0.562 nan 8.150 nan 0.000 0.444 170 S N -0.649 115.083 115.700 0.054 0.000 2.402 170 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 170 S C 1.812 176.452 174.600 0.067 0.000 1.021 170 S CA 1.357 59.588 58.200 0.050 0.000 0.974 170 S CB -0.435 62.791 63.200 0.044 0.000 0.800 170 S HN 0.494 nan 8.310 nan 0.000 0.484 171 I N 1.307 121.930 120.570 0.089 0.000 2.339 171 I HA 0.145 4.315 4.170 -0.000 0.000 0.245 171 I C 1.655 177.829 176.117 0.094 0.000 1.096 171 I CA 0.332 61.711 61.300 0.132 0.000 1.408 171 I CB -0.609 37.488 38.000 0.162 0.000 1.092 171 I HN 0.286 nan 8.210 nan 0.000 0.423 172 A N 0.000 122.855 122.820 0.058 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 172 A CA 0.000 52.057 52.037 0.033 0.000 0.836 172 A CB 0.000 19.014 19.000 0.023 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486