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_D 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 0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 Q N 2.295 122.099 119.800 0.008 0.000 2.297 2 Q HA 0.573 4.913 4.340 0.000 0.000 0.268 2 Q C -1.199 174.819 176.000 0.029 0.000 1.045 2 Q CA -0.435 55.380 55.803 0.020 0.000 0.861 2 Q CB 2.314 31.064 28.738 0.019 0.000 1.344 2 Q HN 0.788 nan 8.270 nan 0.000 0.452 3 D N -1.219 119.217 120.400 0.060 0.000 2.621 3 D HA 0.483 5.123 4.640 0.000 0.000 0.255 3 D C 0.489 176.835 176.300 0.077 0.000 1.122 3 D CA -0.506 53.546 54.000 0.087 0.000 1.096 3 D CB 0.322 41.212 40.800 0.150 0.000 1.282 3 D HN 0.385 nan 8.370 nan 0.000 0.619 4 A N -0.648 122.191 122.820 0.031 0.000 1.940 4 A HA -0.100 4.220 4.320 0.000 0.000 0.219 4 A C 1.914 179.394 177.584 -0.173 0.000 1.176 4 A CA 1.249 53.213 52.037 -0.121 0.000 0.631 4 A CB -1.130 17.709 19.000 -0.268 0.000 0.814 4 A HN 0.520 nan 8.150 nan 0.000 0.446 5 F N -0.546 119.413 119.950 0.016 0.000 2.163 5 F HA -0.059 4.468 4.527 0.000 0.000 0.297 5 F C 2.778 178.582 175.800 0.006 0.000 1.094 5 F CA 1.581 59.588 58.000 0.012 0.000 1.290 5 F CB -0.896 38.110 39.000 0.009 0.000 1.017 5 F HN 0.081 nan 8.300 nan 0.000 0.483 6 T N -0.121 114.553 114.554 0.200 0.000 2.777 6 T HA -0.164 4.186 4.350 0.000 0.000 0.266 6 T C 2.123 176.857 174.700 0.058 0.000 1.040 6 T CA 1.067 63.229 62.100 0.104 0.000 1.141 6 T CB -0.155 68.765 68.868 0.086 0.000 0.868 6 T HN 0.096 nan 8.240 nan 0.000 0.444 7 K N 0.693 121.119 120.400 0.043 0.000 2.063 7 K HA -0.091 4.229 4.320 0.000 0.000 0.208 7 K C 2.436 179.044 176.600 0.013 0.000 1.048 7 K CA 1.359 57.657 56.287 0.019 0.000 0.928 7 K CB -0.298 32.207 32.500 0.008 0.000 0.713 7 K HN 0.298 nan 8.250 nan 0.000 0.442 8 A N 1.232 124.059 122.820 0.012 0.000 1.902 8 A HA -0.139 4.181 4.320 0.000 0.000 0.217 8 A C 2.099 179.697 177.584 0.024 0.000 1.181 8 A CA 1.338 53.382 52.037 0.012 0.000 0.623 8 A CB -0.502 18.501 19.000 0.005 0.000 0.818 8 A HN 0.303 nan 8.150 nan 0.000 0.443 9 I N -0.384 120.208 120.570 0.037 0.000 2.208 9 I HA -0.238 3.932 4.170 0.000 0.000 0.245 9 I C 2.364 178.484 176.117 0.005 0.000 1.097 9 I CA 1.193 62.507 61.300 0.023 0.000 1.363 9 I CB -0.273 37.747 38.000 0.033 0.000 1.051 9 I HN 0.163 nan 8.210 nan 0.000 0.413 10 V N 0.903 120.822 119.914 0.009 0.000 2.287 10 V HA -0.340 3.780 4.120 0.000 0.000 0.248 10 V C 2.644 178.738 176.094 -0.002 0.000 1.053 10 V CA 2.156 64.457 62.300 0.001 0.000 1.027 10 V CB -1.089 30.737 31.823 0.005 0.000 0.646 10 V HN 0.527 nan 8.190 nan 0.000 0.447 11 A N -0.244 122.578 122.820 0.003 0.000 1.897 11 A HA -0.001 4.319 4.320 0.000 0.000 0.215 11 A C 2.404 179.990 177.584 0.003 0.000 1.181 11 A CA 1.779 53.818 52.037 0.003 0.000 0.620 11 A CB -0.726 18.277 19.000 0.005 0.000 0.821 11 A HN 0.561 nan 8.150 nan 0.000 0.443 12 A N 0.083 122.906 122.820 0.004 0.000 1.972 12 A HA -0.185 4.135 4.320 0.000 0.000 0.219 12 A C 1.790 179.366 177.584 -0.014 0.000 1.169 12 A CA 2.131 54.170 52.037 0.004 0.000 0.635 12 A CB -0.656 18.351 19.000 0.011 0.000 0.810 12 A HN 0.600 nan 8.150 nan 0.000 0.446 13 D N -0.294 120.091 120.400 -0.025 0.000 2.144 13 D HA -0.091 4.549 4.640 0.000 0.000 0.200 13 D C 1.745 178.030 176.300 -0.024 0.000 0.978 13 D CA 0.966 54.943 54.000 -0.038 0.000 0.833 13 D CB -0.213 40.563 40.800 -0.040 0.000 0.961 13 D HN 0.412 nan 8.370 nan 0.000 0.470 14 L N -0.137 121.078 121.223 -0.013 0.000 2.191 14 L HA -0.049 4.291 4.340 0.000 0.000 0.212 14 L C 2.345 179.213 176.870 -0.003 0.000 1.103 14 L CA 0.920 55.755 54.840 -0.007 0.000 0.769 14 L CB -0.267 41.789 42.059 -0.004 0.000 0.908 14 L HN 0.059 nan 8.230 nan 0.000 0.438 15 R N -0.096 120.403 120.500 -0.000 0.000 2.299 15 R HA 0.099 4.439 4.340 0.000 0.000 0.197 15 R C 1.284 177.589 176.300 0.008 0.000 0.971 15 R CA 0.597 56.702 56.100 0.007 0.000 1.030 15 R CB 0.014 30.324 30.300 0.015 0.000 0.932 15 R HN 0.412 nan 8.270 nan 0.000 0.477 16 G N 1.265 110.061 108.800 -0.006 0.000 2.198 16 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 16 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 16 G C -0.172 174.727 174.900 -0.002 0.000 1.025 16 G CA 0.451 45.544 45.100 -0.012 0.000 0.769 16 G HN 0.314 nan 8.290 nan 0.000 0.507 17 S N -0.815 114.885 115.700 0.001 0.000 2.532 17 S HA 0.760 5.230 4.470 0.000 0.000 0.301 17 S C 0.105 174.719 174.600 0.023 0.000 1.083 17 S CA -0.738 57.501 58.200 0.064 0.000 1.025 17 S CB 1.242 64.490 63.200 0.081 0.000 1.056 17 S HN 0.301 nan 8.310 nan 0.000 0.494 18 F N 1.407 121.364 119.950 0.011 0.000 2.545 18 F HA 0.153 4.680 4.527 0.000 0.000 0.348 18 F C 0.742 176.551 175.800 0.016 0.000 1.163 18 F CA -0.389 57.619 58.000 0.014 0.000 1.331 18 F CB 0.189 39.197 39.000 0.012 0.000 1.138 18 F HN 0.326 nan 8.300 nan 0.000 0.602 19 L N 2.296 123.631 121.223 0.187 0.000 2.525 19 L HA 0.044 4.384 4.340 0.000 0.000 0.278 19 L C 0.615 177.553 176.870 0.114 0.000 1.218 19 L CA -0.262 54.649 54.840 0.118 0.000 0.878 19 L CB 0.132 42.251 42.059 0.100 0.000 1.127 19 L HN 0.722 nan 8.230 nan 0.000 0.492 20 S N 1.578 117.324 115.700 0.077 0.000 2.593 20 S HA 0.100 4.570 4.470 0.000 0.000 0.269 20 S C 0.943 175.572 174.600 0.048 0.000 1.334 20 S CA -0.794 57.441 58.200 0.058 0.000 1.015 20 S CB 1.100 64.325 63.200 0.041 0.000 0.912 20 S HN 0.612 nan 8.310 nan 0.000 0.541 21 E N 0.567 120.789 120.200 0.036 0.000 2.171 21 E HA -0.205 4.145 4.350 0.000 0.000 0.197 21 E C 1.924 178.538 176.600 0.024 0.000 0.997 21 E CA 1.083 57.500 56.400 0.028 0.000 0.810 21 E CB -0.266 29.445 29.700 0.019 0.000 0.738 21 E HN 0.763 nan 8.360 nan 0.000 0.467 22 Q N 0.974 120.786 119.800 0.021 0.000 2.050 22 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 22 Q C 1.810 177.818 176.000 0.013 0.000 0.980 22 Q CA 1.429 57.240 55.803 0.014 0.000 0.840 22 Q CB 0.015 28.760 28.738 0.011 0.000 0.898 22 Q HN 0.402 nan 8.270 nan 0.000 0.424 23 E N 0.130 120.341 120.200 0.019 0.000 2.077 23 E HA -0.141 4.209 4.350 0.000 0.000 0.193 23 E C 2.286 178.899 176.600 0.021 0.000 0.989 23 E CA 0.964 57.373 56.400 0.015 0.000 0.800 23 E CB -0.062 29.653 29.700 0.025 0.000 0.746 23 E HN 0.304 nan 8.360 nan 0.000 0.452 24 L N 0.922 122.169 121.223 0.039 0.000 2.056 24 L HA -0.191 4.149 4.340 0.000 0.000 0.207 24 L C 2.381 179.277 176.870 0.043 0.000 1.078 24 L CA 1.032 55.905 54.840 0.054 0.000 0.749 24 L CB -0.394 41.701 42.059 0.060 0.000 0.901 24 L HN 0.148 nan 8.230 nan 0.000 0.433 25 N N -0.587 118.131 118.700 0.029 0.000 2.149 25 N HA -0.223 4.517 4.740 0.000 0.000 0.188 25 N C 1.950 177.465 175.510 0.009 0.000 1.019 25 N CA 1.170 54.233 53.050 0.021 0.000 0.857 25 N CB 0.076 38.572 38.487 0.015 0.000 0.997 25 N HN 0.178 nan 8.380 nan 0.000 0.426 26 Q N 0.048 119.845 119.800 -0.005 0.000 2.124 26 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 26 Q C 2.159 178.122 176.000 -0.063 0.000 0.977 26 Q CA 0.955 56.739 55.803 -0.031 0.000 0.850 26 Q CB -0.327 28.386 28.738 -0.041 0.000 0.901 26 Q HN 0.507 nan 8.270 nan 0.000 0.429 27 L N -0.182 121.005 121.223 -0.059 0.000 2.109 27 L HA -0.102 4.239 4.340 0.000 0.000 0.207 27 L C 2.303 179.206 176.870 0.056 0.000 1.086 27 L CA 1.146 55.931 54.840 -0.092 0.000 0.760 27 L CB -0.668 41.395 42.059 0.007 0.000 0.910 27 L HN 0.138 nan 8.230 nan 0.000 0.437 28 T N -0.261 114.337 114.554 0.074 0.000 2.759 28 T HA -0.150 4.201 4.350 0.000 0.000 0.269 28 T C 1.707 176.442 174.700 0.058 0.000 1.042 28 T CA 1.325 63.473 62.100 0.081 0.000 1.140 28 T CB -0.261 68.642 68.868 0.058 0.000 0.864 28 T HN 0.290 nan 8.240 nan 0.000 0.455 29 N N 1.100 119.815 118.700 0.026 0.000 2.120 29 N HA -0.002 4.738 4.740 0.000 0.000 0.188 29 N C 1.775 177.297 175.510 0.021 0.000 1.024 29 N CA 0.756 53.815 53.050 0.016 0.000 0.852 29 N CB -0.537 37.947 38.487 -0.005 0.000 1.003 29 N HN 0.338 nan 8.380 nan 0.000 0.424 30 L N 0.512 121.738 121.223 0.005 0.000 2.072 30 L HA -0.071 4.269 4.340 0.000 0.000 0.205 30 L C 1.916 178.851 176.870 0.109 0.000 1.079 30 L CA 0.693 55.542 54.840 0.015 0.000 0.752 30 L CB -0.076 41.914 42.059 -0.114 0.000 0.906 30 L HN -0.102 nan 8.230 nan 0.000 0.436 31 V N 0.196 120.211 119.914 0.169 0.000 2.332 31 V HA -0.341 3.780 4.120 0.000 0.000 0.248 31 V C 2.576 178.728 176.094 0.096 0.000 1.055 31 V CA 2.146 64.547 62.300 0.168 0.000 1.038 31 V CB -0.684 31.240 31.823 0.168 0.000 0.651 31 V HN 0.472 nan 8.190 nan 0.000 0.450 32 K N -0.155 120.289 120.400 0.073 0.000 2.097 32 K HA -0.181 4.139 4.320 0.000 0.000 0.206 32 K C 1.749 178.377 176.600 0.047 0.000 1.049 32 K CA 1.375 57.693 56.287 0.051 0.000 0.933 32 K CB 0.003 32.527 32.500 0.040 0.000 0.717 32 K HN 0.403 nan 8.250 nan 0.000 0.442 33 E N 0.259 120.489 120.200 0.050 0.000 2.465 33 E HA -0.021 4.329 4.350 0.000 0.000 0.191 33 E C 1.535 178.168 176.600 0.055 0.000 1.053 33 E CA 0.322 56.749 56.400 0.045 0.000 0.869 33 E CB 0.614 30.337 29.700 0.037 0.000 0.977 33 E HN 0.366 nan 8.360 nan 0.000 0.483 34 S N 0.724 116.464 115.700 0.067 0.000 2.423 34 S HA -0.088 4.382 4.470 0.000 0.000 0.231 34 S C 1.630 176.266 174.600 0.061 0.000 1.014 34 S CA 0.610 58.856 58.200 0.077 0.000 0.965 34 S CB -0.044 63.212 63.200 0.094 0.000 0.785 34 S HN 0.096 nan 8.310 nan 0.000 0.495 35 N N 2.085 120.815 118.700 0.049 0.000 2.188 35 N HA 0.037 4.777 4.740 0.000 0.000 0.184 35 N C 1.612 177.147 175.510 0.043 0.000 1.018 35 N CA 1.204 54.279 53.050 0.041 0.000 0.858 35 N CB -0.299 38.209 38.487 0.034 0.000 0.989 35 N HN 0.568 nan 8.380 nan 0.000 0.426 36 K N 0.751 121.177 120.400 0.044 0.000 2.057 36 K HA -0.081 4.239 4.320 0.000 0.000 0.207 36 K C 2.099 178.731 176.600 0.054 0.000 1.049 36 K CA 0.835 57.149 56.287 0.045 0.000 0.931 36 K CB -0.054 32.471 32.500 0.041 0.000 0.714 36 K HN 0.112 nan 8.250 nan 0.000 0.440 37 R N 1.239 121.775 120.500 0.061 0.000 2.091 37 R HA -0.118 4.222 4.340 0.000 0.000 0.238 37 R C 2.121 178.462 176.300 0.070 0.000 1.136 37 R CA 1.209 57.353 56.100 0.072 0.000 0.959 37 R CB -0.213 30.136 30.300 0.081 0.000 0.856 37 R HN 0.143 nan 8.270 nan 0.000 0.437 38 L N 0.487 121.746 121.223 0.060 0.000 2.093 38 L HA -0.180 4.160 4.340 0.000 0.000 0.208 38 L C 2.023 178.922 176.870 0.048 0.000 1.085 38 L CA 1.171 56.042 54.840 0.052 0.000 0.755 38 L CB -0.456 41.628 42.059 0.042 0.000 0.904 38 L HN 0.232 nan 8.230 nan 0.000 0.435 39 D N 0.243 120.672 120.400 0.048 0.000 2.117 39 D HA -0.164 4.476 4.640 0.000 0.000 0.197 39 D C 2.221 178.556 176.300 0.058 0.000 0.987 39 D CA 1.544 55.573 54.000 0.048 0.000 0.829 39 D CB 0.068 40.895 40.800 0.045 0.000 0.961 39 D HN 0.321 nan 8.370 nan 0.000 0.460 40 A N 0.816 123.676 122.820 0.068 0.000 1.877 40 A HA -0.150 4.170 4.320 0.000 0.000 0.216 40 A C 2.588 180.225 177.584 0.089 0.000 1.186 40 A CA 1.385 53.472 52.037 0.085 0.000 0.620 40 A CB -0.805 18.250 19.000 0.092 0.000 0.822 40 A HN 0.145 nan 8.150 nan 0.000 0.443 41 V N 0.833 120.794 119.914 0.079 0.000 2.343 41 V HA -0.257 3.863 4.120 0.000 0.000 0.247 41 V C 2.441 178.565 176.094 0.051 0.000 1.051 41 V CA 2.280 64.622 62.300 0.069 0.000 1.036 41 V CB -1.148 30.714 31.823 0.065 0.000 0.654 41 V HN 0.701 nan 8.190 nan 0.000 0.451 42 N N 0.653 119.379 118.700 0.044 0.000 2.149 42 N HA -0.156 4.585 4.740 0.000 0.000 0.188 42 N C 1.731 177.253 175.510 0.019 0.000 1.019 42 N CA 1.659 54.725 53.050 0.027 0.000 0.857 42 N CB -0.335 38.168 38.487 0.027 0.000 0.997 42 N HN 0.442 nan 8.380 nan 0.000 0.426 43 A N 0.241 123.086 122.820 0.042 0.000 1.933 43 A HA -0.078 4.242 4.320 0.000 0.000 0.218 43 A C 2.316 179.911 177.584 0.019 0.000 1.175 43 A CA 1.146 53.213 52.037 0.050 0.000 0.628 43 A CB -0.614 18.452 19.000 0.111 0.000 0.814 43 A HN 0.382 nan 8.150 nan 0.000 0.444 44 I N -1.190 119.408 120.570 0.048 0.000 2.277 44 I HA -0.162 4.008 4.170 0.000 0.000 0.243 44 I C 2.601 178.707 176.117 -0.018 0.000 1.094 44 I CA 1.581 62.908 61.300 0.044 0.000 1.393 44 I CB -0.639 37.417 38.000 0.093 0.000 1.078 44 I HN 0.207 nan 8.210 nan 0.000 0.417 45 T N 0.483 115.027 114.554 -0.015 0.000 2.720 45 T HA -0.141 4.210 4.350 0.000 0.000 0.268 45 T C 1.811 176.478 174.700 -0.055 0.000 1.037 45 T CA 1.647 63.729 62.100 -0.030 0.000 1.144 45 T CB -0.644 68.218 68.868 -0.010 0.000 0.864 45 T HN 0.578 nan 8.240 nan 0.000 0.444 46 G N 0.908 109.668 108.800 -0.067 0.000 2.598 46 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 46 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 46 G C 1.098 175.898 174.900 -0.166 0.000 1.131 46 G CA 0.246 45.292 45.100 -0.090 0.000 0.785 46 G HN 0.456 nan 8.290 nan 0.000 0.539 47 N N -0.195 118.361 118.700 -0.240 0.000 2.305 47 N HA 0.207 4.947 4.740 0.000 0.000 0.248 47 N C 1.765 177.127 175.510 -0.247 0.000 1.290 47 N CA 0.415 53.216 53.050 -0.416 0.000 0.873 47 N CB 1.085 38.942 38.487 -1.051 0.000 1.261 47 N HN 0.198 nan 8.380 nan 0.000 0.504 48 A N 1.315 124.063 122.820 -0.120 0.000 1.883 48 A HA -0.051 4.269 4.320 0.000 0.000 0.217 48 A C 2.365 179.938 177.584 -0.018 0.000 1.186 48 A CA 1.997 54.005 52.037 -0.047 0.000 0.624 48 A CB -0.529 18.448 19.000 -0.038 0.000 0.822 48 A HN 0.286 nan 8.150 nan 0.000 0.444 49 A N -0.225 122.581 122.820 -0.024 0.000 1.940 49 A HA -0.174 4.146 4.320 0.000 0.000 0.219 49 A C 1.861 179.464 177.584 0.032 0.000 1.176 49 A CA 2.014 54.055 52.037 0.007 0.000 0.631 49 A CB -0.468 18.533 19.000 0.002 0.000 0.814 49 A HN 0.606 nan 8.150 nan 0.000 0.446 50 E N -0.252 119.954 120.200 0.010 0.000 2.170 50 E HA 0.053 4.403 4.350 0.000 0.000 0.191 50 E C 1.732 178.408 176.600 0.127 0.000 0.981 50 E CA 0.717 57.154 56.400 0.063 0.000 0.830 50 E CB -0.256 29.468 29.700 0.041 0.000 0.775 50 E HN 0.680 nan 8.360 nan 0.000 0.470 51 I N 0.634 121.273 120.570 0.115 0.000 2.226 51 I HA -0.260 3.910 4.170 0.000 0.000 0.245 51 I C 2.050 178.231 176.117 0.106 0.000 1.100 51 I CA 1.143 62.533 61.300 0.150 0.000 1.374 51 I CB -0.188 37.900 38.000 0.145 0.000 1.057 51 I HN 0.090 nan 8.210 nan 0.000 0.413 52 I N -0.029 120.595 120.570 0.091 0.000 2.233 52 I HA -0.270 3.900 4.170 0.000 0.000 0.243 52 I C 2.789 178.970 176.117 0.107 0.000 1.093 52 I CA 1.557 62.909 61.300 0.086 0.000 1.380 52 I CB -0.316 37.728 38.000 0.073 0.000 1.067 52 I HN 0.239 nan 8.210 nan 0.000 0.413 53 S N 0.525 116.306 115.700 0.134 0.000 2.383 53 S HA -0.198 4.272 4.470 0.000 0.000 0.227 53 S C 1.738 176.534 174.600 0.326 0.000 1.026 53 S CA 1.575 59.911 58.200 0.227 0.000 0.981 53 S CB -0.334 62.999 63.200 0.221 0.000 0.818 53 S HN 0.338 nan 8.310 nan 0.000 0.472 54 D N 1.970 122.476 120.400 0.177 0.000 2.097 54 D HA 0.029 4.669 4.640 0.000 0.000 0.195 54 D C 2.377 178.736 176.300 0.099 0.000 0.989 54 D CA 1.465 55.533 54.000 0.113 0.000 0.827 54 D CB -0.860 39.978 40.800 0.064 0.000 0.966 54 D HN 0.553 nan 8.370 nan 0.000 0.456 55 A N 1.226 124.084 122.820 0.062 0.000 1.877 55 A HA -0.076 4.244 4.320 0.000 0.000 0.216 55 A C 2.335 179.889 177.584 -0.051 0.000 1.186 55 A CA 2.451 54.486 52.037 -0.002 0.000 0.620 55 A CB -0.816 18.180 19.000 -0.007 0.000 0.822 55 A HN 0.243 nan 8.150 nan 0.000 0.443 56 A N -0.739 122.076 122.820 -0.007 0.000 1.858 56 A HA -0.179 4.141 4.320 0.000 0.000 0.216 56 A C 1.940 179.489 177.584 -0.058 0.000 1.190 56 A CA 1.997 53.985 52.037 -0.083 0.000 0.617 56 A CB -1.037 18.021 19.000 0.097 0.000 0.827 56 A HN 0.666 nan 8.150 nan 0.000 0.443 57 H N -0.290 118.816 119.070 0.061 0.000 2.353 57 H HA -0.111 4.445 4.556 0.000 0.000 0.298 57 H C 2.116 177.458 175.328 0.024 0.000 1.103 57 H CA 2.146 58.246 56.048 0.088 0.000 1.293 57 H CB -0.045 29.755 29.762 0.063 0.000 1.372 57 H HN 0.484 nan 8.280 nan 0.000 0.501 58 K N -0.245 120.208 120.400 0.087 0.000 2.057 58 K HA -0.106 4.214 4.320 0.000 0.000 0.206 58 K C 2.041 178.591 176.600 -0.083 0.000 1.050 58 K CA 0.962 57.251 56.287 0.003 0.000 0.935 58 K CB -0.185 32.304 32.500 -0.019 0.000 0.715 58 K HN 0.074 nan 8.250 nan 0.000 0.439 59 L N 0.344 121.428 121.223 -0.232 0.000 2.012 59 L HA -0.146 4.194 4.340 0.000 0.000 0.210 59 L C 1.663 178.333 176.870 -0.334 0.000 1.073 59 L CA 1.813 56.419 54.840 -0.390 0.000 0.748 59 L CB -0.329 41.308 42.059 -0.703 0.000 0.891 59 L HN 0.045 nan 8.230 nan 0.000 0.431 60 F N -0.729 119.219 119.950 -0.003 0.000 2.710 60 F HA 0.214 4.741 4.527 0.000 0.000 0.298 60 F C 2.300 178.101 175.800 0.003 0.000 1.137 60 F CA 0.426 58.421 58.000 -0.008 0.000 1.444 60 F CB -1.318 37.664 39.000 -0.029 0.000 1.111 60 F HN 0.159 nan 8.300 nan 0.000 0.580 61 A N 0.129 123.031 122.820 0.136 0.000 1.898 61 A HA -0.095 4.225 4.320 0.000 0.000 0.214 61 A C 2.117 179.734 177.584 0.055 0.000 1.183 61 A CA 1.213 53.306 52.037 0.092 0.000 0.622 61 A CB -0.508 18.538 19.000 0.077 0.000 0.824 61 A HN 0.348 nan 8.150 nan 0.000 0.444 62 E N -0.145 120.069 120.200 0.023 0.000 2.072 62 E HA -0.108 4.242 4.350 0.000 0.000 0.190 62 E C 0.424 177.036 176.600 0.020 0.000 0.982 62 E CA 0.870 57.274 56.400 0.006 0.000 0.803 62 E CB -0.029 29.657 29.700 -0.024 0.000 0.755 62 E HN 0.641 nan 8.360 nan 0.000 0.453 63 Q N 0.757 120.580 119.800 0.038 0.000 2.788 63 Q HA 0.108 4.448 4.340 0.000 0.000 0.285 63 Q C 0.266 176.337 176.000 0.119 0.000 1.063 63 Q CA -0.099 55.739 55.803 0.059 0.000 0.958 63 Q CB 1.119 29.879 28.738 0.037 0.000 1.211 63 Q HN 0.202 nan 8.270 nan 0.000 0.478 64 T N -2.689 111.915 114.554 0.085 0.000 3.072 64 T HA -0.156 4.194 4.350 0.000 0.000 0.266 64 T C 1.234 175.964 174.700 0.049 0.000 1.127 64 T CA 1.252 63.400 62.100 0.079 0.000 1.107 64 T CB -0.039 68.858 68.868 0.048 0.000 0.910 64 T HN 0.509 nan 8.240 nan 0.000 0.513 65 D N 1.978 122.402 120.400 0.040 0.000 2.182 65 D HA -0.138 4.502 4.640 0.000 0.000 0.201 65 D C 1.987 178.302 176.300 0.025 0.000 0.986 65 D CA 0.847 54.857 54.000 0.018 0.000 0.847 65 D CB -0.419 40.390 40.800 0.015 0.000 0.942 65 D HN 0.433 nan 8.370 nan 0.000 0.467 66 L N 0.583 121.855 121.223 0.081 0.000 2.291 66 L HA 0.023 4.363 4.340 0.000 0.000 0.214 66 L C 2.288 179.178 176.870 0.032 0.000 1.120 66 L CA 0.616 55.519 54.840 0.105 0.000 0.799 66 L CB -0.312 41.906 42.059 0.265 0.000 0.925 66 L HN 0.122 nan 8.230 nan 0.000 0.446 67 I N -3.772 116.792 120.570 -0.009 0.000 3.914 67 I HA 0.219 4.389 4.170 0.000 0.000 0.333 67 I C 0.610 176.713 176.117 -0.022 0.000 1.449 67 I CA -0.311 60.954 61.300 -0.057 0.000 1.135 67 I CB 0.004 37.908 38.000 -0.159 0.000 1.073 67 I HN -0.028 nan 8.210 nan 0.000 0.401 68 R N 1.656 122.100 120.500 -0.093 0.000 2.643 68 R HA 0.528 4.868 4.340 0.000 0.000 0.272 68 R C -2.518 173.454 176.300 -0.546 0.000 0.995 68 R CA -1.909 54.051 56.100 -0.233 0.000 1.032 68 R CB 0.620 30.828 30.300 -0.153 0.000 1.126 68 R HN -0.079 nan 8.270 nan 0.000 0.505 69 P HA -0.068 nan 4.420 nan 0.000 0.262 69 P C 0.500 177.558 177.300 -0.403 0.000 1.182 69 P CA 1.187 63.676 63.100 -1.017 0.000 0.761 69 P CB 0.489 31.799 31.700 -0.651 0.000 0.795 70 G N 1.851 110.512 108.800 -0.233 0.000 2.234 70 G HA2 -0.153 3.807 3.960 0.000 0.000 0.235 70 G HA3 -0.153 3.807 3.960 0.000 0.000 0.235 70 G C 0.580 175.459 174.900 -0.034 0.000 0.997 70 G CA -0.176 44.874 45.100 -0.083 0.000 0.623 70 G HN 0.891 nan 8.290 nan 0.000 0.514 71 G N -0.583 108.190 108.800 -0.044 0.000 2.476 71 G HA2 0.467 4.427 3.960 0.000 0.000 0.286 71 G HA3 0.467 4.427 3.960 0.000 0.000 0.286 71 G C 0.610 175.556 174.900 0.076 0.000 1.177 71 G CA 0.338 45.448 45.100 0.017 0.000 0.870 71 G HN 0.237 nan 8.290 nan 0.000 0.528 72 N N 0.454 119.197 118.700 0.071 0.000 2.461 72 N HA 0.012 4.752 4.740 0.000 0.000 0.188 72 N C 1.398 176.957 175.510 0.082 0.000 1.134 72 N CA 0.388 53.483 53.050 0.075 0.000 0.878 72 N CB 0.170 38.691 38.487 0.056 0.000 0.972 72 N HN 0.436 nan 8.380 nan 0.000 0.456 73 A N -0.064 122.803 122.820 0.077 0.000 2.630 73 A HA 0.151 4.471 4.320 0.000 0.000 0.290 73 A C -0.644 176.926 177.584 -0.023 0.000 1.267 73 A CA -0.401 51.639 52.037 0.004 0.000 0.950 73 A CB -0.170 18.786 19.000 -0.074 0.000 1.144 73 A HN 0.405 nan 8.150 nan 0.000 0.527 74 Y N 0.549 120.800 120.300 -0.082 0.000 2.477 74 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 74 Y C -2.761 173.113 175.900 -0.043 0.000 0.981 74 Y CA -2.122 55.932 58.100 -0.078 0.000 1.033 74 Y CB 2.407 40.826 38.460 -0.070 0.000 1.245 74 Y HN 0.128 nan 8.280 nan 0.000 0.455 75 P HA 0.124 nan 4.420 nan 0.000 0.341 75 P C -0.079 176.986 177.300 -0.392 0.000 1.332 75 P CA 0.320 62.881 63.100 -0.897 0.000 0.769 75 P CB 0.955 32.192 31.700 -0.771 0.000 1.726 76 N N -0.618 117.893 118.700 -0.316 0.000 2.137 76 N HA -0.168 4.572 4.740 0.000 0.000 0.190 76 N C 1.951 177.387 175.510 -0.123 0.000 1.017 76 N CA 1.062 54.003 53.050 -0.182 0.000 0.859 76 N CB -0.704 37.699 38.487 -0.141 0.000 1.002 76 N HN 0.359 nan 8.380 nan 0.000 0.428 77 R N 0.888 121.318 120.500 -0.115 0.000 2.081 77 R HA 0.018 4.358 4.340 0.000 0.000 0.235 77 R C 2.018 178.295 176.300 -0.039 0.000 1.131 77 R CA 1.109 57.171 56.100 -0.064 0.000 0.960 77 R CB 0.058 30.325 30.300 -0.054 0.000 0.856 77 R HN 0.193 nan 8.270 nan 0.000 0.436 78 R N -0.301 120.169 120.500 -0.049 0.000 2.073 78 R HA -0.104 4.237 4.340 0.000 0.000 0.229 78 R C 2.287 178.584 176.300 -0.006 0.000 1.120 78 R CA 1.450 57.545 56.100 -0.008 0.000 0.967 78 R CB -0.282 30.025 30.300 0.012 0.000 0.862 78 R HN 0.189 nan 8.270 nan 0.000 0.436 79 M N 0.933 120.499 119.600 -0.057 0.000 2.080 79 M HA -0.113 4.367 4.480 0.000 0.000 0.260 79 M C 2.113 178.409 176.300 -0.007 0.000 1.068 79 M CA 1.890 57.151 55.300 -0.067 0.000 1.109 79 M CB -0.464 32.042 32.600 -0.156 0.000 1.342 79 M HN 0.114 nan 8.290 nan 0.000 0.405 80 A N -0.193 122.617 122.820 -0.017 0.000 1.908 80 A HA -0.035 4.285 4.320 0.000 0.000 0.218 80 A C 2.405 180.009 177.584 0.033 0.000 1.181 80 A CA 2.447 54.487 52.037 0.006 0.000 0.627 80 A CB -1.558 17.438 19.000 -0.008 0.000 0.818 80 A HN 0.694 nan 8.150 nan 0.000 0.445 81 A N -1.294 121.548 122.820 0.037 0.000 1.933 81 A HA -0.186 4.134 4.320 0.000 0.000 0.218 81 A C 2.402 180.041 177.584 0.092 0.000 1.175 81 A CA 1.685 53.759 52.037 0.062 0.000 0.628 81 A CB -1.387 17.650 19.000 0.063 0.000 0.814 81 A HN 0.803 nan 8.150 nan 0.000 0.444 82 C N -0.398 118.960 119.300 0.097 0.000 2.436 82 C HA -0.051 4.409 4.460 0.000 0.000 0.277 82 C C 2.630 177.696 174.990 0.125 0.000 1.241 82 C CA 1.222 60.316 59.018 0.127 0.000 1.721 82 C CB -1.567 26.277 27.740 0.174 0.000 2.043 82 C HN 0.593 nan 8.230 nan 0.000 0.472 83 L N 0.727 122.020 121.223 0.116 0.000 2.042 83 L HA -0.154 4.186 4.340 0.000 0.000 0.210 83 L C 3.014 179.933 176.870 0.081 0.000 1.076 83 L CA 1.987 56.888 54.840 0.100 0.000 0.749 83 L CB -0.904 41.204 42.059 0.082 0.000 0.893 83 L HN 0.429 nan 8.230 nan 0.000 0.432 84 R N 0.420 120.964 120.500 0.074 0.000 2.081 84 R HA -0.196 4.144 4.340 0.000 0.000 0.235 84 R C 1.733 178.083 176.300 0.083 0.000 1.131 84 R CA 2.091 58.231 56.100 0.067 0.000 0.960 84 R CB -0.230 30.105 30.300 0.059 0.000 0.856 84 R HN 0.317 nan 8.270 nan 0.000 0.436 85 D N 0.344 120.808 120.400 0.107 0.000 2.144 85 D HA -0.160 4.481 4.640 0.000 0.000 0.199 85 D C 1.971 178.345 176.300 0.124 0.000 0.984 85 D CA 1.428 55.510 54.000 0.137 0.000 0.834 85 D CB -0.135 40.782 40.800 0.196 0.000 0.955 85 D HN 0.313 nan 8.370 nan 0.000 0.465 86 M N 0.049 119.712 119.600 0.105 0.000 2.117 86 M HA -0.135 4.345 4.480 0.000 0.000 0.262 86 M C 2.203 178.553 176.300 0.084 0.000 1.065 86 M CA 1.191 56.548 55.300 0.095 0.000 1.114 86 M CB -0.193 32.455 32.600 0.080 0.000 1.361 86 M HN 0.008 nan 8.290 nan 0.000 0.408 87 E N 1.166 121.405 120.200 0.066 0.000 2.051 87 E HA -0.190 4.160 4.350 0.000 0.000 0.192 87 E C 1.862 178.470 176.600 0.014 0.000 0.991 87 E CA 1.269 57.689 56.400 0.034 0.000 0.799 87 E CB -0.051 29.664 29.700 0.026 0.000 0.748 87 E HN 0.469 nan 8.360 nan 0.000 0.449 88 I N 0.713 121.316 120.570 0.055 0.000 2.179 88 I HA -0.294 3.876 4.170 0.000 0.000 0.242 88 I C 2.353 178.557 176.117 0.145 0.000 1.088 88 I CA 1.054 62.414 61.300 0.099 0.000 1.357 88 I CB -0.177 37.920 38.000 0.163 0.000 1.051 88 I HN 0.207 nan 8.210 nan 0.000 0.409 89 I N -0.100 120.544 120.570 0.124 0.000 2.226 89 I HA -0.292 3.878 4.170 0.000 0.000 0.245 89 I C 2.446 178.575 176.117 0.021 0.000 1.100 89 I CA 1.138 62.502 61.300 0.107 0.000 1.374 89 I CB -0.283 37.786 38.000 0.115 0.000 1.057 89 I HN 0.216 nan 8.210 nan 0.000 0.413 90 L N 0.885 122.119 121.223 0.020 0.000 2.083 90 L HA -0.189 4.151 4.340 0.000 0.000 0.209 90 L C 2.588 179.350 176.870 -0.179 0.000 1.083 90 L CA 1.704 56.532 54.840 -0.019 0.000 0.752 90 L CB -0.590 41.511 42.059 0.070 0.000 0.899 90 L HN 0.086 nan 8.230 nan 0.000 0.433 91 R N -2.050 118.290 120.500 -0.266 0.000 2.066 91 R HA -0.201 4.139 4.340 0.000 0.000 0.232 91 R C 2.254 177.950 176.300 -1.007 0.000 1.131 91 R CA 1.870 57.604 56.100 -0.611 0.000 0.955 91 R CB -0.442 29.488 30.300 -0.616 0.000 0.851 91 R HN 0.382 nan 8.270 nan 0.000 0.432 92 Y N -0.346 119.643 120.300 -0.519 0.000 2.293 92 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 92 Y C 2.221 177.948 175.900 -0.289 0.000 1.137 92 Y CA 0.995 58.878 58.100 -0.361 0.000 1.202 92 Y CB -0.177 38.200 38.460 -0.138 0.000 0.990 92 Y HN -0.107 nan 8.280 nan 0.000 0.537 93 V N -0.293 119.501 119.914 -0.201 0.000 2.343 93 V HA -0.301 3.819 4.120 0.000 0.000 0.247 93 V C 2.375 178.310 176.094 -0.265 0.000 1.051 93 V CA 2.176 64.286 62.300 -0.317 0.000 1.036 93 V CB -1.038 30.391 31.823 -0.657 0.000 0.654 93 V HN 0.568 nan 8.190 nan 0.000 0.451 94 S N -0.976 114.579 115.700 -0.242 0.000 2.402 94 S HA -0.199 4.271 4.470 0.000 0.000 0.229 94 S C 2.002 176.590 174.600 -0.019 0.000 1.021 94 S CA 1.214 59.341 58.200 -0.121 0.000 0.974 94 S CB -0.641 62.489 63.200 -0.116 0.000 0.800 94 S HN 0.520 nan 8.310 nan 0.000 0.484 95 Y N 2.548 122.771 120.300 -0.128 0.000 2.128 95 Y HA 0.067 4.617 4.550 0.000 0.000 0.284 95 Y C 3.095 178.908 175.900 -0.145 0.000 1.154 95 Y CA -0.023 58.008 58.100 -0.116 0.000 1.149 95 Y CB -1.537 36.862 38.460 -0.102 0.000 0.976 95 Y HN 0.389 nan 8.280 nan 0.000 0.505 96 A N -0.213 122.558 122.820 -0.082 0.000 1.908 96 A HA -0.197 4.123 4.320 0.000 0.000 0.218 96 A C 2.310 179.633 177.584 -0.436 0.000 1.181 96 A CA 1.774 53.560 52.037 -0.418 0.000 0.627 96 A CB -1.102 17.385 19.000 -0.855 0.000 0.818 96 A HN 0.389 nan 8.150 nan 0.000 0.445 97 L N -1.096 120.003 121.223 -0.206 0.000 2.141 97 L HA -0.040 4.300 4.340 0.000 0.000 0.209 97 L C 2.190 179.113 176.870 0.087 0.000 1.094 97 L CA 1.639 56.531 54.840 0.086 0.000 0.763 97 L CB -0.527 41.626 42.059 0.157 0.000 0.908 97 L HN 0.378 nan 8.230 nan 0.000 0.437 98 L N -0.321 120.937 121.223 0.058 0.000 2.027 98 L HA -0.028 4.312 4.340 0.000 0.000 0.206 98 L C 2.479 179.392 176.870 0.071 0.000 1.074 98 L CA 2.011 56.893 54.840 0.069 0.000 0.745 98 L CB -1.000 41.097 42.059 0.063 0.000 0.898 98 L HN 0.230 nan 8.230 nan 0.000 0.433 99 A N -0.680 122.164 122.820 0.039 0.000 1.972 99 A HA 0.125 4.445 4.320 0.000 0.000 0.219 99 A C 1.885 179.508 177.584 0.065 0.000 1.169 99 A CA 1.230 53.295 52.037 0.046 0.000 0.635 99 A CB -1.215 17.784 19.000 -0.002 0.000 0.810 99 A HN 0.971 nan 8.150 nan 0.000 0.446 100 G N -1.299 107.541 108.800 0.067 0.000 2.160 100 G HA2 -0.195 3.765 3.960 0.000 0.000 0.251 100 G HA3 -0.195 3.765 3.960 0.000 0.000 0.251 100 G C -0.186 174.790 174.900 0.128 0.000 1.008 100 G CA 0.739 45.910 45.100 0.119 0.000 0.724 100 G HN 0.879 nan 8.290 nan 0.000 0.514 101 D N -2.042 118.382 120.400 0.040 0.000 2.886 101 D HA 0.658 5.298 4.640 0.000 0.000 0.216 101 D C 0.675 176.903 176.300 -0.120 0.000 1.256 101 D CA 0.399 54.417 54.000 0.030 0.000 0.844 101 D CB 0.702 41.514 40.800 0.019 0.000 1.669 101 D HN 0.511 nan 8.370 nan 0.000 0.513 102 A N 1.923 124.732 122.820 -0.019 0.000 2.238 102 A HA 0.068 4.388 4.320 0.000 0.000 0.208 102 A C 1.907 179.465 177.584 -0.042 0.000 1.177 102 A CA 1.055 53.045 52.037 -0.078 0.000 0.804 102 A CB -0.521 18.560 19.000 0.135 0.000 0.823 102 A HN 0.542 nan 8.150 nan 0.000 0.482 103 S N -0.450 115.238 115.700 -0.020 0.000 2.382 103 S HA -0.154 4.316 4.470 0.000 0.000 0.228 103 S C 1.806 176.398 174.600 -0.013 0.000 1.027 103 S CA 1.416 59.610 58.200 -0.010 0.000 0.991 103 S CB -0.918 62.281 63.200 -0.001 0.000 0.823 103 S HN 0.499 nan 8.310 nan 0.000 0.469 104 V N 1.231 121.146 119.914 0.001 0.000 2.343 104 V HA -0.060 4.060 4.120 0.000 0.000 0.247 104 V C 2.361 178.484 176.094 0.048 0.000 1.051 104 V CA 1.901 64.236 62.300 0.057 0.000 1.036 104 V CB -0.545 31.355 31.823 0.127 0.000 0.654 104 V HN 0.564 nan 8.190 nan 0.000 0.451 105 L N 0.497 121.733 121.223 0.021 0.000 2.017 105 L HA -0.138 4.202 4.340 0.000 0.000 0.208 105 L C 2.363 179.171 176.870 -0.104 0.000 1.073 105 L CA 2.729 57.550 54.840 -0.033 0.000 0.745 105 L CB -0.940 41.092 42.059 -0.044 0.000 0.894 105 L HN 0.479 nan 8.230 nan 0.000 0.432 106 E N -0.307 119.856 120.200 -0.062 0.000 2.047 106 E HA -0.185 4.165 4.350 0.000 0.000 0.191 106 E C 1.847 178.396 176.600 -0.085 0.000 0.987 106 E CA 1.681 58.046 56.400 -0.058 0.000 0.799 106 E CB -0.222 29.464 29.700 -0.023 0.000 0.752 106 E HN 0.554 nan 8.360 nan 0.000 0.449 107 D N -0.339 120.014 120.400 -0.078 0.000 2.123 107 D HA -0.054 4.586 4.640 0.000 0.000 0.200 107 D C 1.559 177.784 176.300 -0.125 0.000 0.976 107 D CA 0.975 54.929 54.000 -0.076 0.000 0.831 107 D CB -0.086 40.688 40.800 -0.044 0.000 0.974 107 D HN 0.168 nan 8.370 nan 0.000 0.469 108 R N -0.981 119.397 120.500 -0.204 0.000 2.362 108 R HA 0.237 4.577 4.340 0.000 0.000 0.227 108 R C 1.209 177.157 176.300 -0.587 0.000 0.905 108 R CA -0.053 55.860 56.100 -0.313 0.000 1.067 108 R CB 0.637 30.807 30.300 -0.216 0.000 1.078 108 R HN 0.183 nan 8.270 nan 0.000 0.516 109 C N -1.209 117.784 119.300 -0.512 0.000 2.947 109 C HA 0.262 4.723 4.460 0.000 0.000 0.453 109 C C 1.814 176.672 174.990 -0.220 0.000 1.467 109 C CA -0.189 58.552 59.018 -0.462 0.000 2.442 109 C CB -0.246 27.131 27.740 -0.605 0.000 2.794 109 C HN 0.343 nan 8.230 nan 0.000 0.543 110 L N 1.884 123.011 121.223 -0.159 0.000 2.240 110 L HA 0.087 4.427 4.340 0.000 0.000 0.211 110 L C 0.584 177.409 176.870 -0.074 0.000 1.106 110 L CA 0.691 55.483 54.840 -0.080 0.000 0.793 110 L CB -0.787 41.247 42.059 -0.041 0.000 0.927 110 L HN 0.455 nan 8.230 nan 0.000 0.446 111 N N 1.121 119.769 118.700 -0.087 0.000 2.429 111 N HA 0.090 4.830 4.740 0.000 0.000 0.271 111 N C 0.988 176.455 175.510 -0.072 0.000 1.272 111 N CA 1.145 54.155 53.050 -0.067 0.000 0.921 111 N CB 0.481 38.928 38.487 -0.066 0.000 1.128 111 N HN 0.339 nan 8.380 nan 0.000 0.481 112 G N 2.697 111.463 108.800 -0.056 0.000 2.179 112 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 112 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 112 G C 0.736 175.582 174.900 -0.091 0.000 0.977 112 G CA 0.429 45.493 45.100 -0.061 0.000 0.641 112 G HN 0.579 nan 8.290 nan 0.000 0.533 113 L N 1.011 122.169 121.223 -0.108 0.000 2.072 113 L HA 0.296 4.636 4.340 0.000 0.000 0.205 113 L C 2.580 179.341 176.870 -0.181 0.000 1.079 113 L CA 3.019 57.735 54.840 -0.207 0.000 0.752 113 L CB -0.571 41.380 42.059 -0.181 0.000 0.906 113 L HN 0.377 nan 8.230 nan 0.000 0.436 114 K N -0.542 119.856 120.400 -0.002 0.000 2.063 114 K HA -0.242 4.078 4.320 0.000 0.000 0.208 114 K C 1.852 178.494 176.600 0.071 0.000 1.048 114 K CA 1.881 58.234 56.287 0.110 0.000 0.928 114 K CB 0.009 32.563 32.500 0.090 0.000 0.713 114 K HN 0.316 nan 8.250 nan 0.000 0.442 115 E N -0.115 120.089 120.200 0.007 0.000 2.072 115 E HA -0.114 4.236 4.350 0.000 0.000 0.191 115 E C 1.949 178.542 176.600 -0.011 0.000 0.985 115 E CA 1.739 58.141 56.400 0.003 0.000 0.801 115 E CB -0.379 29.313 29.700 -0.013 0.000 0.750 115 E HN 0.292 nan 8.360 nan 0.000 0.452 116 T N 0.225 114.733 114.554 -0.076 0.000 2.684 116 T HA -0.175 4.175 4.350 0.000 0.000 0.267 116 T C 1.349 176.022 174.700 -0.045 0.000 1.036 116 T CA 1.387 63.419 62.100 -0.113 0.000 1.148 116 T CB -0.450 68.272 68.868 -0.242 0.000 0.863 116 T HN 0.155 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 -0.055 4.495 4.550 0.000 0.000 0.288 117 Y C 2.577 178.486 175.900 0.016 0.000 1.146 117 Y CA -0.276 57.834 58.100 0.016 0.000 1.164 117 Y CB -1.127 37.344 38.460 0.018 0.000 0.982 117 Y HN 0.021 nan 8.280 nan 0.000 0.515 118 V N -0.302 119.715 119.914 0.170 0.000 2.343 118 V HA -0.310 3.810 4.120 0.000 0.000 0.247 118 V C 2.536 178.673 176.094 0.071 0.000 1.051 118 V CA 1.649 64.009 62.300 0.099 0.000 1.036 118 V CB -1.386 30.479 31.823 0.070 0.000 0.654 118 V HN 0.429 nan 8.190 nan 0.000 0.451 119 A N -0.389 122.464 122.820 0.056 0.000 1.940 119 A HA -0.158 4.162 4.320 0.000 0.000 0.219 119 A C 2.165 179.779 177.584 0.049 0.000 1.176 119 A CA 1.752 53.812 52.037 0.039 0.000 0.631 119 A CB -0.505 18.508 19.000 0.020 0.000 0.814 119 A HN 0.521 nan 8.150 nan 0.000 0.446 120 L N -1.509 119.757 121.223 0.073 0.000 2.395 120 L HA 0.120 4.460 4.340 0.000 0.000 0.218 120 L C 1.753 178.670 176.870 0.079 0.000 1.130 120 L CA 0.605 55.493 54.840 0.081 0.000 0.826 120 L CB -0.257 41.873 42.059 0.120 0.000 0.941 120 L HN 0.609 nan 8.230 nan 0.000 0.451 121 G N 0.136 108.983 108.800 0.079 0.000 2.143 121 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 121 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 121 G C 0.276 175.210 174.900 0.058 0.000 0.991 121 G CA 0.309 45.446 45.100 0.060 0.000 0.689 121 G HN 0.266 nan 8.290 nan 0.000 0.522 122 T N 3.165 117.768 114.554 0.082 0.000 2.814 122 T HA 0.477 4.827 4.350 0.000 0.000 0.297 122 T C -1.821 172.859 174.700 -0.034 0.000 0.956 122 T CA -0.442 61.673 62.100 0.026 0.000 1.123 122 T CB 1.730 70.626 68.868 0.046 0.000 0.902 122 T HN 0.212 nan 8.240 nan 0.000 0.528 123 P HA 0.113 nan 4.420 nan 0.000 0.274 123 P C 1.148 178.378 177.300 -0.117 0.000 1.291 123 P CA -0.228 62.839 63.100 -0.055 0.000 0.815 123 P CB 0.389 32.070 31.700 -0.031 0.000 0.897 124 T N 1.653 116.153 114.554 -0.089 0.000 2.833 124 T HA -0.157 4.193 4.350 0.000 0.000 0.269 124 T C 1.659 176.312 174.700 -0.079 0.000 1.054 124 T CA 0.863 62.900 62.100 -0.105 0.000 1.135 124 T CB -0.371 68.505 68.868 0.012 0.000 0.869 124 T HN 0.257 nan 8.240 nan 0.000 0.466 125 R N 0.985 121.456 120.500 -0.049 0.000 2.115 125 R HA 0.071 4.411 4.340 0.000 0.000 0.230 125 R C 2.850 179.118 176.300 -0.054 0.000 1.111 125 R CA 1.335 57.412 56.100 -0.037 0.000 0.976 125 R CB -0.314 29.973 30.300 -0.022 0.000 0.870 125 R HN 0.411 nan 8.270 nan 0.000 0.445 126 S N 0.288 115.945 115.700 -0.071 0.000 2.406 126 S HA -0.058 4.412 4.470 0.000 0.000 0.228 126 S C 2.082 176.616 174.600 -0.110 0.000 1.020 126 S CA 0.856 59.008 58.200 -0.081 0.000 0.965 126 S CB 0.022 63.185 63.200 -0.062 0.000 0.798 126 S HN 0.059 nan 8.310 nan 0.000 0.488 127 V N 2.268 122.089 119.914 -0.155 0.000 2.307 127 V HA -0.176 3.944 4.120 0.000 0.000 0.245 127 V C 2.724 178.775 176.094 -0.071 0.000 1.045 127 V CA 1.664 63.863 62.300 -0.168 0.000 1.024 127 V CB -1.314 30.287 31.823 -0.369 0.000 0.651 127 V HN 0.527 nan 8.190 nan 0.000 0.449 128 A N 0.455 123.246 122.820 -0.049 0.000 1.917 128 A HA -0.303 4.017 4.320 0.000 0.000 0.219 128 A C 2.312 179.889 177.584 -0.012 0.000 1.182 128 A CA 2.409 54.443 52.037 -0.004 0.000 0.633 128 A CB -0.578 18.422 19.000 0.001 0.000 0.819 128 A HN 0.458 nan 8.150 nan 0.000 0.448 129 R N 0.150 120.626 120.500 -0.040 0.000 2.096 129 R HA -0.014 4.326 4.340 0.000 0.000 0.235 129 R C 2.146 178.405 176.300 -0.068 0.000 1.127 129 R CA 1.871 57.939 56.100 -0.054 0.000 0.968 129 R CB -0.962 29.297 30.300 -0.069 0.000 0.861 129 R HN 0.406 nan 8.270 nan 0.000 0.440 130 A N -0.294 122.478 122.820 -0.080 0.000 1.908 130 A HA -0.117 4.203 4.320 0.000 0.000 0.218 130 A C 2.321 179.894 177.584 -0.017 0.000 1.181 130 A CA 1.862 53.852 52.037 -0.079 0.000 0.627 130 A CB -0.769 18.180 19.000 -0.084 0.000 0.818 130 A HN 0.180 nan 8.150 nan 0.000 0.445 131 V N -0.128 119.803 119.914 0.029 0.000 2.295 131 V HA -0.299 3.821 4.120 0.000 0.000 0.246 131 V C 2.738 178.862 176.094 0.050 0.000 1.049 131 V CA 2.387 64.755 62.300 0.114 0.000 1.024 131 V CB -0.860 31.059 31.823 0.160 0.000 0.648 131 V HN 0.717 nan 8.190 nan 0.000 0.447 132 Q N 0.383 120.182 119.800 -0.002 0.000 2.045 132 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 132 Q C 2.003 177.928 176.000 -0.125 0.000 0.991 132 Q CA 2.141 57.906 55.803 -0.063 0.000 0.851 132 Q CB -0.639 28.073 28.738 -0.043 0.000 0.911 132 Q HN 0.632 nan 8.270 nan 0.000 0.418 133 L N -0.750 120.413 121.223 -0.100 0.000 2.046 133 L HA -0.186 4.154 4.340 0.000 0.000 0.208 133 L C 2.599 179.390 176.870 -0.132 0.000 1.077 133 L CA 1.346 56.121 54.840 -0.107 0.000 0.747 133 L CB -0.453 41.554 42.059 -0.087 0.000 0.896 133 L HN 0.352 nan 8.230 nan 0.000 0.432 134 M N -0.466 119.062 119.600 -0.120 0.000 2.159 134 M HA -0.230 4.250 4.480 0.000 0.000 0.263 134 M C 2.401 178.422 176.300 -0.465 0.000 1.063 134 M CA 1.597 56.821 55.300 -0.126 0.000 1.110 134 M CB -0.350 32.289 32.600 0.065 0.000 1.374 134 M HN 0.165 nan 8.290 nan 0.000 0.411 135 K N 0.897 120.771 120.400 -0.877 0.000 2.044 135 K HA -0.221 4.099 4.320 0.000 0.000 0.210 135 K C 1.604 177.854 176.600 -0.583 0.000 1.049 135 K CA 1.874 57.349 56.287 -1.352 0.000 0.927 135 K CB -0.026 31.945 32.500 -0.882 0.000 0.713 135 K HN 0.378 nan 8.250 nan 0.000 0.443 136 E N -0.518 119.480 120.200 -0.337 0.000 2.051 136 E HA -0.145 4.205 4.350 0.000 0.000 0.192 136 E C 2.014 178.513 176.600 -0.169 0.000 0.991 136 E CA 1.890 58.169 56.400 -0.202 0.000 0.799 136 E CB -0.069 29.543 29.700 -0.146 0.000 0.748 136 E HN 0.378 nan 8.360 nan 0.000 0.449 137 T N 0.870 115.336 114.554 -0.146 0.000 2.777 137 T HA -0.098 4.252 4.350 0.000 0.000 0.266 137 T C 2.008 176.704 174.700 -0.006 0.000 1.040 137 T CA 1.057 63.103 62.100 -0.091 0.000 1.141 137 T CB -0.213 68.652 68.868 -0.005 0.000 0.868 137 T HN 0.237 nan 8.240 nan 0.000 0.444 138 A N 1.371 124.193 122.820 0.004 0.000 1.877 138 A HA -0.033 4.287 4.320 0.000 0.000 0.216 138 A C 2.289 179.935 177.584 0.104 0.000 1.186 138 A CA 1.267 53.380 52.037 0.127 0.000 0.620 138 A CB -0.842 18.237 19.000 0.131 0.000 0.822 138 A HN 0.507 nan 8.150 nan 0.000 0.443 139 I N -0.306 120.253 120.570 -0.018 0.000 2.286 139 I HA -0.205 3.965 4.170 0.000 0.000 0.248 139 I C 2.670 178.772 176.117 -0.025 0.000 1.115 139 I CA 0.986 62.284 61.300 -0.004 0.000 1.392 139 I CB -0.582 37.388 38.000 -0.050 0.000 1.065 139 I HN 0.419 nan 8.210 nan 0.000 0.418 140 G N 0.168 108.910 108.800 -0.096 0.000 2.440 140 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 140 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 140 G C 1.441 176.233 174.900 -0.179 0.000 1.154 140 G CA 0.798 45.792 45.100 -0.177 0.000 0.767 140 G HN 0.278 nan 8.290 nan 0.000 0.552 141 Y N 0.376 120.675 120.300 -0.002 0.000 2.242 141 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 141 Y C 3.027 178.939 175.900 0.020 0.000 1.137 141 Y CA 0.494 58.601 58.100 0.011 0.000 1.181 141 Y CB -0.557 37.913 38.460 0.018 0.000 0.989 141 Y HN 0.043 nan 8.280 nan 0.000 0.527 142 V N 0.468 120.484 119.914 0.170 0.000 2.407 142 V HA -0.295 3.825 4.120 0.000 0.000 0.248 142 V C 1.776 177.914 176.094 0.074 0.000 1.055 142 V CA 2.032 64.402 62.300 0.116 0.000 1.049 142 V CB -0.468 31.419 31.823 0.107 0.000 0.662 142 V HN 0.468 nan 8.190 nan 0.000 0.455 143 N N -0.440 118.286 118.700 0.043 0.000 2.416 143 N HA -0.003 4.737 4.740 0.000 0.000 0.177 143 N C 1.030 176.549 175.510 0.015 0.000 1.036 143 N CA 0.637 53.698 53.050 0.018 0.000 0.901 143 N CB 0.289 38.772 38.487 -0.008 0.000 0.976 143 N HN 0.333 nan 8.380 nan 0.000 0.444 144 S N 1.722 117.435 115.700 0.022 0.000 2.383 144 S HA 0.280 4.750 4.470 0.000 0.000 0.227 144 S C -2.327 172.313 174.600 0.066 0.000 1.261 144 S CA -0.983 57.230 58.200 0.021 0.000 1.262 144 S CB 1.042 64.226 63.200 -0.026 0.000 0.992 144 S HN 0.212 nan 8.310 nan 0.000 0.491 145 P HA 0.396 nan 4.420 nan 0.000 0.278 145 P C -0.699 176.633 177.300 0.053 0.000 1.266 145 P CA -0.519 62.625 63.100 0.074 0.000 0.807 145 P CB 0.645 32.383 31.700 0.062 0.000 1.094 146 S N -0.250 115.480 115.700 0.050 0.000 2.411 146 S HA 0.463 4.933 4.470 0.000 0.000 0.294 146 S C 1.073 175.690 174.600 0.028 0.000 1.115 146 S CA 0.291 58.513 58.200 0.036 0.000 1.071 146 S CB 0.018 63.239 63.200 0.034 0.000 0.967 146 S HN 0.932 nan 8.310 nan 0.000 0.488 147 G N 2.297 111.111 108.800 0.023 0.000 2.179 147 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 147 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 147 G C 0.098 175.010 174.900 0.020 0.000 1.010 147 G CA 0.076 45.188 45.100 0.019 0.000 0.736 147 G HN 0.652 nan 8.290 nan 0.000 0.513 148 V N 0.760 120.688 119.914 0.023 0.000 2.686 148 V HA 0.455 4.575 4.120 0.000 0.000 0.295 148 V C 1.340 177.446 176.094 0.021 0.000 1.057 148 V CA 0.055 62.370 62.300 0.024 0.000 1.012 148 V CB 1.448 33.288 31.823 0.029 0.000 1.006 148 V HN 0.352 nan 8.190 nan 0.000 0.477 149 T N 5.110 119.675 114.554 0.019 0.000 2.908 149 T HA 0.124 4.474 4.350 0.000 0.000 0.301 149 T C 0.393 175.103 174.700 0.017 0.000 1.019 149 T CA 0.095 62.206 62.100 0.017 0.000 1.152 149 T CB -0.102 68.776 68.868 0.017 0.000 0.966 149 T HN 0.518 nan 8.240 nan 0.000 0.540 150 R N 1.743 122.252 120.500 0.015 0.000 2.389 150 R HA 0.559 4.899 4.340 0.000 0.000 0.295 150 R C 0.789 177.097 176.300 0.013 0.000 1.075 150 R CA -0.173 55.935 56.100 0.014 0.000 1.005 150 R CB 0.858 31.165 30.300 0.011 0.000 0.987 150 R HN 0.877 nan 8.270 nan 0.000 0.452 151 G N 0.942 109.751 108.800 0.014 0.000 2.490 151 G HA2 0.091 4.051 3.960 0.000 0.000 0.308 151 G HA3 0.091 4.051 3.960 0.000 0.000 0.308 151 G C -1.879 173.029 174.900 0.013 0.000 1.286 151 G CA -0.662 44.446 45.100 0.014 0.000 0.825 151 G HN 0.490 nan 8.290 nan 0.000 0.479 152 D N -0.930 119.478 120.400 0.013 0.000 2.373 152 D HA 0.514 5.154 4.640 0.000 0.000 0.227 152 D C 0.484 176.793 176.300 0.015 0.000 1.091 152 D CA -0.379 53.628 54.000 0.012 0.000 0.840 152 D CB 0.865 41.670 40.800 0.009 0.000 1.060 152 D HN 0.345 nan 8.370 nan 0.000 0.502 153 C N 2.833 122.143 119.300 0.017 0.000 2.881 153 C HA 0.111 4.571 4.460 0.000 0.000 0.290 153 C C 2.247 177.248 174.990 0.018 0.000 1.362 153 C CA 0.160 59.192 59.018 0.022 0.000 1.757 153 C CB -1.540 26.218 27.740 0.030 0.000 2.265 153 C HN 0.765 nan 8.230 nan 0.000 0.600 154 S N 2.144 117.850 115.700 0.011 0.000 2.370 154 S HA -0.189 4.282 4.470 0.000 0.000 0.226 154 S C 2.039 176.640 174.600 0.002 0.000 1.033 154 S CA 1.598 59.801 58.200 0.005 0.000 1.011 154 S CB -0.426 62.774 63.200 0.001 0.000 0.852 154 S HN 0.642 nan 8.310 nan 0.000 0.457 155 A N 2.008 124.829 122.820 0.003 0.000 1.883 155 A HA 0.092 4.412 4.320 0.000 0.000 0.217 155 A C 2.380 179.963 177.584 -0.002 0.000 1.186 155 A CA 1.589 53.624 52.037 -0.003 0.000 0.624 155 A CB -0.935 18.064 19.000 -0.001 0.000 0.822 155 A HN 0.534 nan 8.150 nan 0.000 0.444 156 L N -0.676 120.556 121.223 0.015 0.000 2.093 156 L HA -0.135 4.206 4.340 0.000 0.000 0.208 156 L C 2.522 179.414 176.870 0.036 0.000 1.085 156 L CA 0.830 55.688 54.840 0.031 0.000 0.755 156 L CB -0.364 41.725 42.059 0.050 0.000 0.904 156 L HN 0.246 nan 8.230 nan 0.000 0.435 157 V N 0.100 120.034 119.914 0.033 0.000 2.392 157 V HA -0.290 3.830 4.120 0.000 0.000 0.249 157 V C 2.215 178.320 176.094 0.018 0.000 1.059 157 V CA 1.762 64.085 62.300 0.038 0.000 1.051 157 V CB -0.623 31.215 31.823 0.025 0.000 0.658 157 V HN 0.508 nan 8.190 nan 0.000 0.455 158 N N -0.226 118.469 118.700 -0.008 0.000 2.188 158 N HA -0.167 4.573 4.740 0.000 0.000 0.184 158 N C 1.933 177.396 175.510 -0.079 0.000 1.018 158 N CA 1.407 54.438 53.050 -0.031 0.000 0.858 158 N CB -0.188 38.279 38.487 -0.034 0.000 0.989 158 N HN 0.632 nan 8.380 nan 0.000 0.426 159 E N 0.785 120.922 120.200 -0.104 0.000 2.077 159 E HA -0.100 4.250 4.350 0.000 0.000 0.193 159 E C 1.789 178.153 176.600 -0.394 0.000 0.989 159 E CA 0.942 57.189 56.400 -0.256 0.000 0.800 159 E CB 0.029 29.634 29.700 -0.157 0.000 0.746 159 E HN 0.280 nan 8.360 nan 0.000 0.452 160 A N 1.408 124.180 122.820 -0.081 0.000 1.883 160 A HA -0.153 4.167 4.320 0.000 0.000 0.217 160 A C 2.428 180.137 177.584 0.208 0.000 1.186 160 A CA 1.977 54.088 52.037 0.123 0.000 0.624 160 A CB -0.870 18.273 19.000 0.237 0.000 0.822 160 A HN 0.418 nan 8.150 nan 0.000 0.444 161 A N -0.124 122.784 122.820 0.146 0.000 1.892 161 A HA -0.189 4.131 4.320 0.000 0.000 0.218 161 A C 2.491 180.132 177.584 0.095 0.000 1.188 161 A CA 2.974 55.107 52.037 0.160 0.000 0.631 161 A CB -1.654 17.375 19.000 0.048 0.000 0.822 161 A HN 0.886 nan 8.150 nan 0.000 0.447 162 T N -3.098 111.405 114.554 -0.084 0.000 2.759 162 T HA -0.236 4.114 4.350 0.000 0.000 0.269 162 T C 1.746 176.418 174.700 -0.046 0.000 1.042 162 T CA 1.732 63.758 62.100 -0.122 0.000 1.140 162 T CB -0.660 68.056 68.868 -0.254 0.000 0.864 162 T HN 0.447 nan 8.240 nan 0.000 0.455 163 Y N 0.739 121.062 120.300 0.039 0.000 2.200 163 Y HA 0.187 4.737 4.550 0.000 0.000 0.290 163 Y C 2.223 178.085 175.900 -0.064 0.000 1.137 163 Y CA -0.284 57.791 58.100 -0.043 0.000 1.163 163 Y CB -1.194 37.192 38.460 -0.124 0.000 0.988 163 Y HN 0.184 nan 8.280 nan 0.000 0.518 164 F N 0.652 120.699 119.950 0.162 0.000 2.102 164 F HA -0.203 4.324 4.527 0.000 0.000 0.298 164 F C 2.089 177.929 175.800 0.066 0.000 1.105 164 F CA 1.716 59.774 58.000 0.096 0.000 1.239 164 F CB -0.600 38.438 39.000 0.063 0.000 0.991 164 F HN 0.016 nan 8.300 nan 0.000 0.474 165 D N -0.067 120.475 120.400 0.236 0.000 2.178 165 D HA -0.146 4.495 4.640 0.000 0.000 0.201 165 D C 2.137 178.497 176.300 0.101 0.000 0.980 165 D CA 1.027 55.105 54.000 0.130 0.000 0.842 165 D CB -0.339 40.509 40.800 0.080 0.000 0.948 165 D HN 0.205 nan 8.370 nan 0.000 0.472 166 K N 0.391 120.854 120.400 0.105 0.000 2.063 166 K HA -0.101 4.219 4.320 0.000 0.000 0.208 166 K C 2.038 178.687 176.600 0.082 0.000 1.048 166 K CA 1.262 57.603 56.287 0.090 0.000 0.928 166 K CB -0.039 32.529 32.500 0.114 0.000 0.713 166 K HN 0.038 nan 8.250 nan 0.000 0.442 167 A N 0.919 123.796 122.820 0.094 0.000 1.877 167 A HA -0.120 4.200 4.320 0.000 0.000 0.216 167 A C 2.302 179.943 177.584 0.095 0.000 1.186 167 A CA 1.896 53.984 52.037 0.086 0.000 0.620 167 A CB -0.814 18.239 19.000 0.089 0.000 0.822 167 A HN 0.389 nan 8.150 nan 0.000 0.443 168 A N -0.168 122.716 122.820 0.106 0.000 1.877 168 A HA 0.151 4.471 4.320 0.000 0.000 0.216 168 A C 2.501 180.123 177.584 0.064 0.000 1.186 168 A CA 2.197 54.284 52.037 0.084 0.000 0.620 168 A CB -1.025 18.023 19.000 0.081 0.000 0.822 168 A HN 1.082 nan 8.150 nan 0.000 0.443 169 A N -1.019 121.837 122.820 0.060 0.000 1.969 169 A HA -0.045 4.275 4.320 0.000 0.000 0.218 169 A C 2.445 180.057 177.584 0.046 0.000 1.169 169 A CA 2.008 54.073 52.037 0.046 0.000 0.635 169 A CB -0.793 18.231 19.000 0.041 0.000 0.810 169 A HN 0.569 nan 8.150 nan 0.000 0.445 170 S N -0.687 115.044 115.700 0.053 0.000 2.402 170 S HA -0.053 4.417 4.470 0.000 0.000 0.229 170 S C 1.817 176.456 174.600 0.065 0.000 1.021 170 S CA 1.316 59.545 58.200 0.049 0.000 0.974 170 S CB -0.421 62.804 63.200 0.042 0.000 0.800 170 S HN 0.497 nan 8.310 nan 0.000 0.484 171 I N 1.332 121.954 120.570 0.086 0.000 2.339 171 I HA 0.148 4.318 4.170 0.000 0.000 0.245 171 I C 1.662 177.834 176.117 0.092 0.000 1.096 171 I CA 0.333 61.710 61.300 0.129 0.000 1.408 171 I CB -0.603 37.491 38.000 0.157 0.000 1.092 171 I HN 0.292 nan 8.210 nan 0.000 0.423 172 A N 0.000 122.853 122.820 0.056 0.000 2.254 172 A HA 0.000 4.320 4.320 0.000 0.000 0.244 172 A CA 0.000 52.056 52.037 0.032 0.000 0.836 172 A CB 0.000 19.013 19.000 0.022 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486